Molecule SMILES: O=CC12CN1C1COC21
Rotational constants A, B, C (GHz): 4.33966, 1.26608, 1.17184
Dipole moment mu (Debye): 2.976
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1046.2775
Zero-point vibrational energy (Hartree): 0.1241
Internal energy at 0 K (Hartree): -437.804208
Internal energy at 298.15 K (Hartree): -437.79696
Enthalpy at 298.15 K (Hartree): -437.796015
Free energy at 298.15 K (Hartree): -437.836023
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1574.1979428141
Atomization energy at 298.15 K (kcal/mol): -1583.87036654
Atomization enthalpy at 298.15 K (kcal/mol): -1592.759659034
Atomization free energy at 298.15 K (kcal/mol): -1464.399555539