Molecule SMILES: CC12CC1COC2=O
Rotational constants A, B, C (GHz): 2.73282, 2.64444, 1.62716
Dipole moment mu (Debye): 4.3273
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 814.5164
Zero-point vibrational energy (Hartree): 0.131453
Internal energy at 0 K (Hartree): -383.781086
Internal energy at 298.15 K (Hartree): -383.773999
Enthalpy at 298.15 K (Hartree): -383.773054
Free energy at 298.15 K (Hartree): -383.812189
Heat capacity at 298.15 K (cal/mol K): 26.816
Atomization energy at 0 K (kcal/mol): -1612.1409020081
Atomization energy at 298.15 K (kcal/mol): -1621.9143546831
Atomization enthalpy at 298.15 K (kcal/mol): -1630.804274686
Atomization free energy at 298.15 K (kcal/mol): -1504.645472763