Molecule SMILES: CC12CC(C3CC13)C2=O
Rotational constants A, B, C (GHz): 2.49367, 1.83098, 1.4422
Dipole moment mu (Debye): 2.6552
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 985.7586
Zero-point vibrational energy (Hartree): 0.160362
Internal energy at 0 K (Hartree): -385.875757
Internal energy at 298.15 K (Hartree): -385.868193
Enthalpy at 298.15 K (Hartree): -385.867249
Free energy at 298.15 K (Hartree): -385.907392
Heat capacity at 298.15 K (cal/mol K): 30.671
Atomization energy at 0 K (kcal/mol): -1904.0329884481
Atomization energy at 298.15 K (kcal/mol): -1916.1740325801
Atomization enthalpy at 298.15 K (kcal/mol): -1926.842940598
Atomization free energy at 298.15 K (kcal/mol): -1774.6293374861