Molecule SMILES: CCC(C1C[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 2.34404, 1.31572, 0.96239
Dipole moment mu (Debye): 5.765
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1278.8648
Zero-point vibrational energy (Hartree): 0.170953
Internal energy at 0 K (Hartree): -440.303633
Internal energy at 298.15 K (Hartree): -440.294396
Enthalpy at 298.15 K (Hartree): -440.293452
Free energy at 298.15 K (Hartree): -440.338053
Heat capacity at 298.15 K (cal/mol K): 34.125
Atomization energy at 0 K (kcal/mol): -1886.9063853111
Atomization energy at 298.15 K (kcal/mol): -1898.8849046121
Atomization enthalpy at 298.15 K (kcal/mol): -1910.146808635
Atomization free energy at 298.15 K (kcal/mol): -1752.000735437