Molecule SMILES: CC1CC2CC1C2=O
Rotational constants A, B, C (GHz): 2.95382, 2.17202, 1.75757
Dipole moment mu (Debye): 2.9171
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 839.8189
Zero-point vibrational energy (Hartree): 0.155467
Internal energy at 0 K (Hartree): -347.815782
Internal energy at 298.15 K (Hartree): -347.80881
Enthalpy at 298.15 K (Hartree): -347.807866
Free energy at 298.15 K (Hartree): -347.846705
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1770.2461871211
Atomization energy at 298.15 K (kcal/mol): -1781.8695363281
Atomization enthalpy at 298.15 K (kcal/mol): -1791.94607585
Atomization free energy at 298.15 K (kcal/mol): -1649.522868156