Molecule SMILES: CC12CC3C1C2(O)C3=O
Rotational constants A, B, C (GHz): 2.65437, 1.77526, 1.27226
Dipole moment mu (Debye): 3.7247
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1001.7501
Zero-point vibrational energy (Hartree): 0.134598
Internal energy at 0 K (Hartree): -421.79482
Internal energy at 298.15 K (Hartree): -421.786678
Enthalpy at 298.15 K (Hartree): -421.785734
Free energy at 298.15 K (Hartree): -421.827054
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1716.9110596661
Atomization energy at 298.15 K (kcal/mol): -1726.9116705991
Atomization enthalpy at 298.15 K (kcal/mol): -1736.394586607
Atomization free energy at 298.15 K (kcal/mol): -1600.998224695