Molecule SMILES: OC1C2C3N2C2C1C32O
Rotational constants A, B, C (GHz): 3.4377, 1.59842, 1.38086
Dipole moment mu (Debye): 1.8729
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 932.4378
Zero-point vibrational energy (Hartree): 0.12493
Internal energy at 0 K (Hartree): -437.808818
Internal energy at 298.15 K (Hartree): -437.801844
Enthalpy at 298.15 K (Hartree): -437.800899
Free energy at 298.15 K (Hartree): -437.839804
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1577.090759304
Atomization energy at 298.15 K (kcal/mol): -1586.9351204961
Atomization enthalpy at 298.15 K (kcal/mol): -1595.82441299
Atomization free energy at 298.15 K (kcal/mol): -1466.772167068