Molecule SMILES: CC12CCC=CC1C2O
Rotational constants A, B, C (GHz): 2.27466, 1.63238, 1.43583
Dipole moment mu (Debye): 1.3057
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1063.9218
Zero-point vibrational energy (Hartree): 0.183678
Internal energy at 0 K (Hartree): -387.094844
Internal energy at 298.15 K (Hartree): -387.086375
Enthalpy at 298.15 K (Hartree): -387.085431
Free energy at 298.15 K (Hartree): -387.127093
Heat capacity at 298.15 K (cal/mol K): 34.075
Atomization energy at 0 K (kcal/mol): -2041.1694328171
Atomization energy at 298.15 K (kcal/mol): -2054.5196867921
Atomization enthalpy at 298.15 K (kcal/mol): -2066.37458682
Atomization free energy at 298.15 K (kcal/mol): -1898.7801106091