Molecule SMILES: CC1CC(O)C1CC=O
Rotational constants A, B, C (GHz): 2.18874, 1.17141, 0.83529
Dipole moment mu (Debye): 3.5099
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1405.5212
Zero-point vibrational energy (Hartree): 0.180525
Internal energy at 0 K (Hartree): -424.224026
Internal energy at 298.15 K (Hartree): -424.214111
Enthalpy at 298.15 K (Hartree): -424.213167
Free energy at 298.15 K (Hartree): -424.259304
Heat capacity at 298.15 K (cal/mol K): 36.22
Atomization energy at 0 K (kcal/mol): -1985.5564476921
Atomization energy at 298.15 K (kcal/mol): -1997.998696144
Atomization enthalpy at 298.15 K (kcal/mol): -2009.853596172
Atomization free energy at 298.15 K (kcal/mol): -1844.811826573