Molecule SMILES: CC1(O)C=CCC2CC12
Rotational constants A, B, C (GHz): 2.4694, 1.59078, 1.30694
Dipole moment mu (Debye): 1.6873
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1087.2483
Zero-point vibrational energy (Hartree): 0.183166
Internal energy at 0 K (Hartree): -387.096639
Internal energy at 298.15 K (Hartree): -387.088108
Enthalpy at 298.15 K (Hartree): -387.087164
Free energy at 298.15 K (Hartree): -387.129124
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -2042.295811472
Atomization energy at 298.15 K (kcal/mol): -2055.607159889
Atomization enthalpy at 298.15 K (kcal/mol): -2067.462059917
Atomization free energy at 298.15 K (kcal/mol): -1900.054581388