Molecule SMILES: CC1C2C(O)C2C1O
Rotational constants A, B, C (GHz): 2.52045, 2.16775, 1.98422
Dipole moment mu (Debye): 2.6774
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 827.6985
Zero-point vibrational energy (Hartree): 0.153924
Internal energy at 0 K (Hartree): -384.904884
Internal energy at 298.15 K (Hartree): -384.897134
Enthalpy at 298.15 K (Hartree): -384.89619
Free energy at 298.15 K (Hartree): -384.936291
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1689.482641276
Atomization energy at 298.15 K (kcal/mol): -1700.617160972
Atomization enthalpy at 298.15 K (kcal/mol): -1710.693700494
Atomization free energy at 298.15 K (kcal/mol): -1568.807012995