Molecule SMILES: CC1CC2CC2(O)C=C1
Rotational constants A, B, C (GHz): 3.28426, 1.22661, 1.03458
Dipole moment mu (Debye): 1.643
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1233.1049
Zero-point vibrational energy (Hartree): 0.183096
Internal energy at 0 K (Hartree): -387.09179
Internal energy at 298.15 K (Hartree): -387.083216
Enthalpy at 298.15 K (Hartree): -387.082271
Free energy at 298.15 K (Hartree): -387.124513
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -2039.2530203311
Atomization energy at 298.15 K (kcal/mol): -2052.5373858611
Atomization enthalpy at 298.15 K (kcal/mol): -2064.39165838
Atomization free energy at 298.15 K (kcal/mol): -1897.1611373891