Molecule SMILES: CC12CC(C1)(CC2)C=O
Rotational constants A, B, C (GHz): 3.29713, 1.22864, 1.07893
Dipole moment mu (Debye): 2.9137
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1199.1823
Zero-point vibrational energy (Hartree): 0.182918
Internal energy at 0 K (Hartree): -387.103204
Internal energy at 298.15 K (Hartree): -387.094744
Enthalpy at 298.15 K (Hartree): -387.0938
Free energy at 298.15 K (Hartree): -387.136123
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -2046.4154080571
Atomization energy at 298.15 K (kcal/mol): -2059.7713096131
Atomization enthalpy at 298.15 K (kcal/mol): -2071.626209641
Atomization free energy at 298.15 K (kcal/mol): -1904.4465168791