Molecule SMILES: [O-]C(=O)C1C2CC1[NH2+]C2
Rotational constants A, B, C (GHz): 3.55167, 1.2532, 1.13449
Dipole moment mu (Debye): 13.9888
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.1721
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1105.3334
Zero-point vibrational energy (Hartree): 0.150251
Internal energy at 0 K (Hartree): -439.034641
Internal energy at 298.15 K (Hartree): -439.027085
Enthalpy at 298.15 K (Hartree): -439.026141
Free energy at 298.15 K (Hartree): -439.067885
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1718.4541042971
Atomization energy at 298.15 K (kcal/mol): -1729.710360739
Atomization enthalpy at 298.15 K (kcal/mol): -1739.786272752
Atomization free energy at 298.15 K (kcal/mol): -1596.181465611