Molecule SMILES: CC1CC11C(C)CC1=O
Rotational constants A, B, C (GHz): 2.06298, 1.58455, 1.07412
Dipole moment mu (Debye): 3.0173
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1213.3192
Zero-point vibrational energy (Hartree): 0.180948
Internal energy at 0 K (Hartree): -387.098141
Internal energy at 298.15 K (Hartree): -387.088742
Enthalpy at 298.15 K (Hartree): -387.087798
Free energy at 298.15 K (Hartree): -387.132399
Heat capacity at 298.15 K (cal/mol K): 35.508
Atomization energy at 0 K (kcal/mol): -2043.2383299901
Atomization energy at 298.15 K (kcal/mol): -2056.0050005951
Atomization enthalpy at 298.15 K (kcal/mol): -2067.859900623
Atomization free energy at 298.15 K (kcal/mol): -1902.1096733631