Molecule SMILES: COCC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.29373, 1.00299, 0.84922
Dipole moment mu (Debye): 3.78
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1377.1675
Zero-point vibrational energy (Hartree): 0.146584
Internal energy at 0 K (Hartree): -439.047113
Internal energy at 298.15 K (Hartree): -439.038301
Enthalpy at 298.15 K (Hartree): -439.037357
Free energy at 298.15 K (Hartree): -439.081555
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1726.2803965451
Atomization energy at 298.15 K (kcal/mol): -1736.748501683
Atomization enthalpy at 298.15 K (kcal/mol): -1746.824413696
Atomization free energy at 298.15 K (kcal/mol): -1604.7595136411