Molecule SMILES: O=CC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 2.94021, 1.94755, 1.37162
Dipole moment mu (Debye): 2.1736
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 914.8589
Zero-point vibrational energy (Hartree): 0.128914
Internal energy at 0 K (Hartree): -383.711778
Internal energy at 298.15 K (Hartree): -383.704072
Enthalpy at 298.15 K (Hartree): -383.703128
Free energy at 298.15 K (Hartree): -383.744155
Heat capacity at 298.15 K (cal/mol K): 28.17
Atomization energy at 0 K (kcal/mol): -1568.649508236
Atomization energy at 298.15 K (kcal/mol): -1578.03453284
Atomization enthalpy at 298.15 K (kcal/mol): -1586.925080352
Atomization free energy at 298.15 K (kcal/mol): -1461.953525457