Molecule SMILES: CC12COC1CC2=O
Rotational constants A, B, C (GHz): 2.90457, 2.22993, 1.6867
Dipole moment mu (Debye): 1.9972
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 821.7343
Zero-point vibrational energy (Hartree): 0.129278
Internal energy at 0 K (Hartree): -383.726087
Internal energy at 298.15 K (Hartree): -383.718628
Enthalpy at 298.15 K (Hartree): -383.717684
Free energy at 298.15 K (Hartree): -383.757858
Heat capacity at 298.15 K (cal/mol K): 27.598
Atomization energy at 0 K (kcal/mol): -1577.6285345171
Atomization energy at 298.15 K (kcal/mol): -1587.168553844
Atomization enthalpy at 298.15 K (kcal/mol): -1596.059101356
Atomization free energy at 298.15 K (kcal/mol): -1470.552281284