Molecule SMILES: CC12CC3CC3(C)C1O2
Rotational constants A, B, C (GHz): 3.03608, 1.47469, 1.22848
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3441
Electronic spatial extent r2 (Bohr^2): 1114.8437
Zero-point vibrational energy (Hartree): 0.182343
Internal energy at 0 K (Hartree): -387.088284
Internal energy at 298.15 K (Hartree): -387.079806
Enthalpy at 298.15 K (Hartree): -387.078862
Free energy at 298.15 K (Hartree): -387.120659
Heat capacity at 298.15 K (cal/mol K): 33.836
Atomization energy at 0 K (kcal/mol): -2037.0529737771
Atomization energy at 298.15 K (kcal/mol): -2050.3975801711
Atomization enthalpy at 298.15 K (kcal/mol): -2062.252480199
Atomization free energy at 298.15 K (kcal/mol): -1894.7427177031