Molecule SMILES: CC12CC(CO)(C1)C2=O
Rotational constants A, B, C (GHz): 3.02831, 1.26091, 1.0821
Dipole moment mu (Debye): 2.9611
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1185.8848
Zero-point vibrational energy (Hartree): 0.15818
Internal energy at 0 K (Hartree): -422.998914
Internal energy at 298.15 K (Hartree): -422.989861
Enthalpy at 298.15 K (Hartree): -422.988917
Free energy at 298.15 K (Hartree): -423.03279
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1844.6392615981
Atomization energy at 298.15 K (kcal/mol): -1855.8453173201
Atomization enthalpy at 298.15 K (kcal/mol): -1866.5142253381
Atomization free energy at 298.15 K (kcal/mol): -1716.385834633