Molecule SMILES: CC1C2CC(C)C12O
Rotational constants A, B, C (GHz): 2.2337, 2.09122, 1.71524
Dipole moment mu (Debye): 1.2263
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 934.4567
Zero-point vibrational energy (Hartree): 0.176075
Internal energy at 0 K (Hartree): -348.976129
Internal energy at 298.15 K (Hartree): -348.967476
Enthalpy at 298.15 K (Hartree): -348.966532
Free energy at 298.15 K (Hartree): -349.008483
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1870.5227528301
Atomization energy at 298.15 K (kcal/mol): -1882.868364896
Atomization enthalpy at 298.15 K (kcal/mol): -1894.130896428
Atomization free energy at 298.15 K (kcal/mol): -1737.3264374721