Molecule SMILES: CC1C=CCC2(O)CC12
Rotational constants A, B, C (GHz): 2.61488, 1.49779, 1.10954
Dipole moment mu (Debye): 1.1057
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1163.2262
Zero-point vibrational energy (Hartree): 0.183008
Internal energy at 0 K (Hartree): -387.095739
Internal energy at 298.15 K (Hartree): -387.087173
Enthalpy at 298.15 K (Hartree): -387.086229
Free energy at 298.15 K (Hartree): -387.128324
Heat capacity at 298.15 K (cal/mol K): 34.427
Atomization energy at 0 K (kcal/mol): -2041.731053372
Atomization energy at 298.15 K (kcal/mol): -2055.0204389741
Atomization enthalpy at 298.15 K (kcal/mol): -2066.875339002
Atomization free energy at 298.15 K (kcal/mol): -1899.5525741881