Molecule SMILES: CC12CC1(C)C(C2)C=O
Rotational constants A, B, C (GHz): 2.88897, 1.15884, 0.98858
Dipole moment mu (Debye): 3.189
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1287.7978
Zero-point vibrational energy (Hartree): 0.180389
Internal energy at 0 K (Hartree): -387.0832
Internal energy at 298.15 K (Hartree): -387.073605
Enthalpy at 298.15 K (Hartree): -387.072661
Free energy at 298.15 K (Hartree): -387.117674
Heat capacity at 298.15 K (cal/mol K): 35.722
Atomization energy at 0 K (kcal/mol): -2033.862718021
Atomization energy at 298.15 K (kcal/mol): -2046.5063968621
Atomization enthalpy at 298.15 K (kcal/mol): -2058.36129689
Atomization free energy at 298.15 K (kcal/mol): -1892.8696033381