Molecule SMILES: CC(OC=N)C1CC1O
Rotational constants A, B, C (GHz): 2.4741, 1.13242, 0.84463
Dipole moment mu (Debye): 2.6703
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1392.0565
Zero-point vibrational energy (Hartree): 0.168904
Internal energy at 0 K (Hartree): -440.265117
Internal energy at 298.15 K (Hartree): -440.25512
Enthalpy at 298.15 K (Hartree): -440.254175
Free energy at 298.15 K (Hartree): -440.30113
Heat capacity at 298.15 K (cal/mol K): 36.004
Atomization energy at 0 K (kcal/mol): -1862.737248667
Atomization energy at 298.15 K (kcal/mol): -1874.238861128
Atomization enthalpy at 298.15 K (kcal/mol): -1885.500137642
Atomization free energy at 298.15 K (kcal/mol): -1728.83122063