Molecule SMILES: CC1=NC2(CO)CC2O1
Rotational constants A, B, C (GHz): 3.18314, 1.25444, 1.0142
Dipole moment mu (Debye): 2.1504
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1198.6467
Zero-point vibrational energy (Hartree): 0.147365
Internal energy at 0 K (Hartree): -439.088312
Internal energy at 298.15 K (Hartree): -439.079777
Enthalpy at 298.15 K (Hartree): -439.078833
Free energy at 298.15 K (Hartree): -439.121694
Heat capacity at 298.15 K (cal/mol K): 31.996
Atomization energy at 0 K (kcal/mol): -1752.133139836
Atomization energy at 298.15 K (kcal/mol): -1762.775064967
Atomization enthalpy at 298.15 K (kcal/mol): -1772.85097698
Atomization free energy at 298.15 K (kcal/mol): -1629.947097392