Molecule SMILES: CC1C2C1(O)CC2(C)C
Rotational constants A, B, C (GHz): 2.60913, 1.28679, 1.06274
Dipole moment mu (Debye): 1.1486
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1274.7106
Zero-point vibrational energy (Hartree): 0.20337
Internal energy at 0 K (Hartree): -388.271665
Internal energy at 298.15 K (Hartree): -388.261655
Enthalpy at 298.15 K (Hartree): -388.26071
Free energy at 298.15 K (Hartree): -388.305427
Heat capacity at 298.15 K (cal/mol K): 39.036
Atomization energy at 0 K (kcal/mol): -2151.783581792
Atomization energy at 298.15 K (kcal/mol): -2165.9439498861
Atomization enthalpy at 298.15 K (kcal/mol): -2178.984214415
Atomization free energy at 298.15 K (kcal/mol): -1996.9727189291