Molecule SMILES: [O-]C(=O)CC1CC[NH2+]1
Rotational constants A, B, C (GHz): 5.0336, 1.25003, 1.06635
Dipole moment mu (Debye): 5.9484
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1086.0645
Zero-point vibrational energy (Hartree): 0.143871
Internal energy at 0 K (Hartree): -401.017104
Internal energy at 298.15 K (Hartree): -401.009482
Enthalpy at 298.15 K (Hartree): -401.008538
Free energy at 298.15 K (Hartree): -401.050025
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1611.2975299121
Atomization energy at 298.15 K (kcal/mol): -1621.623190507
Atomization enthalpy at 298.15 K (kcal/mol): -1631.106734024
Atomization free energy at 298.15 K (kcal/mol): -1497.949324224