Molecule SMILES: CC1C=CC2C1CC2=O
Rotational constants A, B, C (GHz): 3.68272, 1.24746, 1.06436
Dipole moment mu (Debye): 2.9303
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1164.4277
Zero-point vibrational energy (Hartree): 0.159644
Internal energy at 0 K (Hartree): -385.916469
Internal energy at 298.15 K (Hartree): -385.908496
Enthalpy at 298.15 K (Hartree): -385.907552
Free energy at 298.15 K (Hartree): -385.949131
Heat capacity at 298.15 K (cal/mol K): 31.058
Atomization energy at 0 K (kcal/mol): -1929.5801348561
Atomization energy at 298.15 K (kcal/mol): -1941.4645278071
Atomization enthalpy at 298.15 K (kcal/mol): -1952.133435825
Atomization free energy at 298.15 K (kcal/mol): -1800.8209356371