Molecule SMILES: CC12CC(C1)C2CC=O
Rotational constants A, B, C (GHz): 2.89588, 1.16783, 0.99464
Dipole moment mu (Debye): 2.4475
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1269.0461
Zero-point vibrational energy (Hartree): 0.181563
Internal energy at 0 K (Hartree): -387.055442
Internal energy at 298.15 K (Hartree): -387.046505
Enthalpy at 298.15 K (Hartree): -387.045561
Free energy at 298.15 K (Hartree): -387.089905
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -2016.4443231991
Atomization energy at 298.15 K (kcal/mol): -2029.5009029621
Atomization enthalpy at 298.15 K (kcal/mol): -2041.35580299
Atomization free energy at 298.15 K (kcal/mol): -1875.4443059171