Molecule SMILES: C[NH2+]C1(CC([O-])=O)CC1
Rotational constants A, B, C (GHz): 2.39286, 1.23045, 0.97668
Dipole moment mu (Debye): 6.2247
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1278.2093
Zero-point vibrational energy (Hartree): 0.170613
Internal energy at 0 K (Hartree): -440.303231
Internal energy at 298.15 K (Hartree): -440.293924
Enthalpy at 298.15 K (Hartree): -440.29298
Free energy at 298.15 K (Hartree): -440.337692
Heat capacity at 298.15 K (cal/mol K): 34.685
Atomization energy at 0 K (kcal/mol): -1886.654126693
Atomization energy at 298.15 K (kcal/mol): -1898.5887203641
Atomization enthalpy at 298.15 K (kcal/mol): -1909.8506243871
Atomization free energy at 298.15 K (kcal/mol): -1751.7742046881