Molecule SMILES: CC1COC2=C1ON=C2
Rotational constants A, B, C (GHz): 3.0113, 1.63679, 1.11687
Dipole moment mu (Debye): 3.3639
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1050.3876
Zero-point vibrational energy (Hartree): 0.125831
Internal energy at 0 K (Hartree): -437.862095
Internal energy at 298.15 K (Hartree): -437.854751
Enthalpy at 298.15 K (Hartree): -437.853807
Free energy at 298.15 K (Hartree): -437.894336
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1610.5225562971
Atomization energy at 298.15 K (kcal/mol): -1620.1347391591
Atomization enthalpy at 298.15 K (kcal/mol): -1629.024659162
Atomization free energy at 298.15 K (kcal/mol): -1500.991487856