Molecule SMILES: [O-]C(=O)C1CC[NH2+]C1
Rotational constants A, B, C (GHz): 3.81574, 1.62929, 1.51687
Dipole moment mu (Debye): 5.9092
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 892.1983
Zero-point vibrational energy (Hartree): 0.145445
Internal energy at 0 K (Hartree): -401.042072
Internal energy at 298.15 K (Hartree): -401.034952
Enthalpy at 298.15 K (Hartree): -401.034008
Free energy at 298.15 K (Hartree): -401.073903
Heat capacity at 298.15 K (cal/mol K): 26.605
Atomization energy at 0 K (kcal/mol): -1626.9651746241
Atomization energy at 298.15 K (kcal/mol): -1637.605844737
Atomization enthalpy at 298.15 K (kcal/mol): -1647.089388254
Atomization free energy at 298.15 K (kcal/mol): -1512.932984126