Molecule SMILES: OC12CC=CC1CC2=O
Rotational constants A, B, C (GHz): 2.77169, 1.62228, 1.31352
Dipole moment mu (Debye): 2.1528
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 997.2767
Zero-point vibrational energy (Hartree): 0.135387
Internal energy at 0 K (Hartree): -421.84101
Internal energy at 298.15 K (Hartree): -421.83302
Enthalpy at 298.15 K (Hartree): -421.832076
Free energy at 298.15 K (Hartree): -421.873654
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1745.8957003761
Atomization energy at 298.15 K (kcal/mol): -1755.9916926771
Atomization enthalpy at 298.15 K (kcal/mol): -1765.474608685
Atomization free energy at 298.15 K (kcal/mol): -1630.2401440951