Molecule SMILES: CCC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.07026, 1.92576, 1.37629
Dipole moment mu (Debye): 3.0279
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 948.2921
Zero-point vibrational energy (Hartree): 0.15335
Internal energy at 0 K (Hartree): -347.805564
Internal energy at 298.15 K (Hartree): -347.797654
Enthalpy at 298.15 K (Hartree): -347.79671
Free energy at 298.15 K (Hartree): -347.837966
Heat capacity at 298.15 K (cal/mol K): 29.657
Atomization energy at 0 K (kcal/mol): -1763.8343001591
Atomization energy at 298.15 K (kcal/mol): -1774.8690459241
Atomization enthalpy at 298.15 K (kcal/mol): -1784.945585446
Atomization free energy at 298.15 K (kcal/mol): -1644.0390670051