Molecule SMILES: CC1CC2C(O)CC2=C1
Rotational constants A, B, C (GHz): 3.064, 1.24697, 1.12504
Dipole moment mu (Debye): 1.1767
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1198.1271
Zero-point vibrational energy (Hartree): 0.183146
Internal energy at 0 K (Hartree): -387.075066
Internal energy at 298.15 K (Hartree): -387.066635
Enthalpy at 298.15 K (Hartree): -387.06569
Free energy at 298.15 K (Hartree): -387.107936
Heat capacity at 298.15 K (cal/mol K): 33.554
Atomization energy at 0 K (kcal/mol): -2028.758559815
Atomization energy at 298.15 K (kcal/mol): -2042.1326591321
Atomization enthalpy at 298.15 K (kcal/mol): -2053.986931651
Atomization free energy at 298.15 K (kcal/mol): -1886.7589206961