Molecule SMILES: O=CC12CC1OCC2=O
Rotational constants A, B, C (GHz): 2.65187, 1.60702, 1.14205
Dipole moment mu (Debye): 2.2674
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1031.2991
Zero-point vibrational energy (Hartree): 0.111441
Internal energy at 0 K (Hartree): -457.773974
Internal energy at 298.15 K (Hartree): -457.766191
Enthalpy at 298.15 K (Hartree): -457.765247
Free energy at 298.15 K (Hartree): -457.806588
Heat capacity at 298.15 K (cal/mol K): 28.527
Atomization energy at 0 K (kcal/mol): -1567.4967742031
Atomization energy at 298.15 K (kcal/mol): -1575.9449278701
Atomization enthalpy at 298.15 K (kcal/mol): -1584.241851868
Atomization free energy at 298.15 K (kcal/mol): -1464.937330752