Molecule SMILES: CC1=CC2CC1CC2=O
Rotational constants A, B, C (GHz): 2.95541, 1.40315, 1.38128
Dipole moment mu (Debye): 3.1554
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1052.0357
Zero-point vibrational energy (Hartree): 0.161006
Internal energy at 0 K (Hartree): -385.930081
Internal energy at 298.15 K (Hartree): -385.922561
Enthalpy at 298.15 K (Hartree): -385.921617
Free energy at 298.15 K (Hartree): -385.961857
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1938.121787364
Atomization energy at 298.15 K (kcal/mol): -1950.2904418921
Atomization enthalpy at 298.15 K (kcal/mol): -1960.95934991
Atomization free energy at 298.15 K (kcal/mol): -1808.8066151711