Molecule SMILES: CC1OC2=CON=C2O1
Rotational constants A, B, C (GHz): 4.69732, 1.34459, 1.09612
Dipole moment mu (Debye): 3.9261
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1042.2946
Zero-point vibrational energy (Hartree): 0.101481
Internal energy at 0 K (Hartree): -473.792902
Internal energy at 298.15 K (Hartree): -473.785949
Enthalpy at 298.15 K (Hartree): -473.785005
Free energy at 298.15 K (Hartree): -473.824707
Heat capacity at 298.15 K (cal/mol K): 26.351
Atomization energy at 0 K (kcal/mol): -1430.7700932111
Atomization energy at 298.15 K (kcal/mol): -1438.8498990951
Atomization enthalpy at 298.15 K (kcal/mol): -1446.5538270881
Atomization free energy at 298.15 K (kcal/mol): -1334.0803689461