Molecule SMILES: [O-]C(=O)CC1C[NH2+]C1
Rotational constants A, B, C (GHz): 5.7695, 1.18434, 1.02613
Dipole moment mu (Debye): 5.3696
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1114.1803
Zero-point vibrational energy (Hartree): 0.143979
Internal energy at 0 K (Hartree): -401.039611
Internal energy at 298.15 K (Hartree): -401.031812
Enthalpy at 298.15 K (Hartree): -401.030868
Free energy at 298.15 K (Hartree): -401.072122
Heat capacity at 298.15 K (cal/mol K): 28.44
Atomization energy at 0 K (kcal/mol): -1625.420874975
Atomization energy at 298.15 K (kcal/mol): -1635.635466477
Atomization enthalpy at 298.15 K (kcal/mol): -1645.119009994
Atomization free energy at 298.15 K (kcal/mol): -1511.815390597