Molecule SMILES: CC1=CC2CC2C1C=O
Rotational constants A, B, C (GHz): 2.42862, 1.5637, 1.06273
Dipole moment mu (Debye): 2.6818
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1151.1002
Zero-point vibrational energy (Hartree): 0.158864
Internal energy at 0 K (Hartree): -385.902495
Internal energy at 298.15 K (Hartree): -385.893998
Enthalpy at 298.15 K (Hartree): -385.893054
Free energy at 298.15 K (Hartree): -385.936192
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1920.8113240901
Atomization energy at 298.15 K (kcal/mol): -1932.3669023251
Atomization enthalpy at 298.15 K (kcal/mol): -1943.035810343
Atomization free energy at 298.15 K (kcal/mol): -1792.7015966861