Molecule SMILES: COC12C[NH2+]C1[C-]2C=O
Rotational constants A, B, C (GHz): 1.79653, 1.46772, 1.08658
Dipole moment mu (Debye): 2.9921
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1217.7677
Zero-point vibrational energy (Hartree): 0.143925
Internal energy at 0 K (Hartree): -439.015748
Internal energy at 298.15 K (Hartree): -439.005428
Enthalpy at 298.15 K (Hartree): -439.004484
Free energy at 298.15 K (Hartree): -439.05168
Heat capacity at 298.15 K (cal/mol K): 35.582
Atomization energy at 0 K (kcal/mol): -1706.59857676
Atomization energy at 298.15 K (kcal/mol): -1716.120398326
Atomization enthalpy at 298.15 K (kcal/mol): -1726.196310339
Atomization free energy at 298.15 K (kcal/mol): -1586.012682266