Molecule SMILES: CC1CC(O)(C1)C=O
Rotational constants A, B, C (GHz): 4.57645, 1.2664, 1.18548
Dipole moment mu (Debye): 2.5153
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1070.6101
Zero-point vibrational energy (Hartree): 0.151987
Internal energy at 0 K (Hartree): -384.947771
Internal energy at 298.15 K (Hartree): -384.939453
Enthalpy at 298.15 K (Hartree): -384.938509
Free energy at 298.15 K (Hartree): -384.980372
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1716.394619759
Atomization energy at 298.15 K (kcal/mol): -1727.1727143431
Atomization enthalpy at 298.15 K (kcal/mol): -1737.249253865
Atomization free energy at 298.15 K (kcal/mol): -1596.468237224