Molecule SMILES: CC12CC1(CCC2)C=O
Rotational constants A, B, C (GHz): 2.58285, 1.53536, 1.1685
Dipole moment mu (Debye): 2.9278
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1128.7251
Zero-point vibrational energy (Hartree): 0.182873
Internal energy at 0 K (Hartree): -387.119424
Internal energy at 298.15 K (Hartree): -387.110791
Enthalpy at 298.15 K (Hartree): -387.109847
Free energy at 298.15 K (Hartree): -387.152112
Heat capacity at 298.15 K (cal/mol K): 33.802
Atomization energy at 0 K (kcal/mol): -2056.593604037
Atomization energy at 298.15 K (kcal/mol): -2069.8409465361
Atomization enthalpy at 298.15 K (kcal/mol): -2081.695846564
Atomization free energy at 298.15 K (kcal/mol): -1914.4797582801