Molecule SMILES: CC12CC(C1)C(C2)C=O
Rotational constants A, B, C (GHz): 3.11669, 1.28994, 1.15427
Dipole moment mu (Debye): 2.4781
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1158.7003
Zero-point vibrational energy (Hartree): 0.18322
Internal energy at 0 K (Hartree): -387.10124
Internal energy at 298.15 K (Hartree): -387.092961
Enthalpy at 298.15 K (Hartree): -387.092017
Free energy at 298.15 K (Hartree): -387.134061
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -2045.1829803811
Atomization energy at 298.15 K (kcal/mol): -2058.6524610661
Atomization enthalpy at 298.15 K (kcal/mol): -2070.507361094
Atomization free energy at 298.15 K (kcal/mol): -1903.152593321