Molecule SMILES: CN1C2C1C(C)(O)C2=O
Rotational constants A, B, C (GHz): 2.28708, 1.60706, 1.39722
Dipole moment mu (Debye): 1.8208
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1033.4182
Zero-point vibrational energy (Hartree): 0.145009
Internal energy at 0 K (Hartree): -439.043147
Internal energy at 298.15 K (Hartree): -439.034064
Enthalpy at 298.15 K (Hartree): -439.03312
Free energy at 298.15 K (Hartree): -439.076408
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -1723.791695851
Atomization energy at 298.15 K (kcal/mol): -1734.0897460501
Atomization enthalpy at 298.15 K (kcal/mol): -1744.165658063
Atomization free energy at 298.15 K (kcal/mol): -1601.5297248181