Molecule SMILES: CCC1(O)C=CC2CC12
Rotational constants A, B, C (GHz): 2.91539, 1.29172, 1.22711
Dipole moment mu (Debye): 1.5058
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1158.1876
Zero-point vibrational energy (Hartree): 0.182595
Internal energy at 0 K (Hartree): -387.090991
Internal energy at 298.15 K (Hartree): -387.082259
Enthalpy at 298.15 K (Hartree): -387.081314
Free energy at 298.15 K (Hartree): -387.12391
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -2038.75164064
Atomization energy at 298.15 K (kcal/mol): -2051.936859748
Atomization enthalpy at 298.15 K (kcal/mol): -2063.791132267
Atomization free energy at 298.15 K (kcal/mol): -1896.782749462