Molecule SMILES: CC1CC2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.42518, 1.87206, 1.39536
Dipole moment mu (Debye): 1.1902
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1017.3396
Zero-point vibrational energy (Hartree): 0.184311
Internal energy at 0 K (Hartree): -387.103031
Internal energy at 298.15 K (Hartree): -387.095119
Enthalpy at 298.15 K (Hartree): -387.094175
Free energy at 298.15 K (Hartree): -387.134634
Heat capacity at 298.15 K (cal/mol K): 33.104
Atomization energy at 0 K (kcal/mol): -2046.3068490001
Atomization energy at 298.15 K (kcal/mol): -2060.0066254881
Atomization enthalpy at 298.15 K (kcal/mol): -2071.861525516
Atomization free energy at 298.15 K (kcal/mol): -1903.5121559781