Molecule SMILES: CCC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.17674, 1.94319, 1.39774
Dipole moment mu (Debye): 4.1203
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 907.1694
Zero-point vibrational energy (Hartree): 0.129941
Internal energy at 0 K (Hartree): -383.743294
Internal energy at 298.15 K (Hartree): -383.735772
Enthalpy at 298.15 K (Hartree): -383.734828
Free energy at 298.15 K (Hartree): -383.775377
Heat capacity at 298.15 K (cal/mol K): 27.75
Atomization energy at 0 K (kcal/mol): -1588.42608188
Atomization energy at 298.15 K (kcal/mol): -1597.9265681401
Atomization enthalpy at 298.15 K (kcal/mol): -1606.817115652
Atomization free energy at 298.15 K (kcal/mol): -1481.545611455