Molecule SMILES: CC12C3CC(=CC1=O)C23
Rotational constants A, B, C (GHz): 2.7397, 1.96656, 1.34121
Dipole moment mu (Debye): 3.8318
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 955.1917
Zero-point vibrational energy (Hartree): 0.135473
Internal energy at 0 K (Hartree): -384.621443
Internal energy at 298.15 K (Hartree): -384.614045
Enthalpy at 298.15 K (Hartree): -384.613101
Free energy at 298.15 K (Hartree): -384.652992
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1744.7912845361
Atomization energy at 298.15 K (kcal/mol): -1755.2593896741
Atomization enthalpy at 298.15 K (kcal/mol): -1764.742305682
Atomization free energy at 298.15 K (kcal/mol): -1628.7046295721