Molecule SMILES: CC1(CC1)OC(=N)C=O
Rotational constants A, B, C (GHz): 3.72369, 0.94631, 0.90199
Dipole moment mu (Debye): 2.278
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1350.7684
Zero-point vibrational energy (Hartree): 0.145021
Internal energy at 0 K (Hartree): -439.083823
Internal energy at 298.15 K (Hartree): -439.07455
Enthalpy at 298.15 K (Hartree): -439.073606
Free energy at 298.15 K (Hartree): -439.118204
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -1749.3162519351
Atomization energy at 298.15 K (kcal/mol): -1759.495075424
Atomization enthalpy at 298.15 K (kcal/mol): -1769.570987437
Atomization free energy at 298.15 K (kcal/mol): -1627.757090982