Molecule SMILES: CC12CC1(CC2=O)C=O
Rotational constants A, B, C (GHz): 2.89059, 1.36901, 1.14122
Dipole moment mu (Debye): 1.3384
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1094.3682
Zero-point vibrational energy (Hartree): 0.133814
Internal energy at 0 K (Hartree): -421.83826
Internal energy at 298.15 K (Hartree): -421.829591
Enthalpy at 298.15 K (Hartree): -421.828646
Free energy at 298.15 K (Hartree): -421.871651
Heat capacity at 298.15 K (cal/mol K): 31.826
Atomization energy at 0 K (kcal/mol): -1744.1700506261
Atomization energy at 298.15 K (kcal/mol): -1753.8399643161
Atomization enthalpy at 298.15 K (kcal/mol): -1763.322252815
Atomization free energy at 298.15 K (kcal/mol): -1628.9832435681