Molecule SMILES: CC1(O)CC2CC1C=C2
Rotational constants A, B, C (GHz): 2.71439, 1.67822, 1.50795
Dipole moment mu (Debye): 1.399
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 996.4339
Zero-point vibrational energy (Hartree): 0.184294
Internal energy at 0 K (Hartree): -387.103265
Internal energy at 298.15 K (Hartree): -387.095484
Enthalpy at 298.15 K (Hartree): -387.09454
Free energy at 298.15 K (Hartree): -387.134682
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -2046.4536861061
Atomization energy at 298.15 K (kcal/mol): -2060.235666273
Atomization enthalpy at 298.15 K (kcal/mol): -2072.090566301
Atomization free energy at 298.15 K (kcal/mol): -1903.54227641