Molecule SMILES: CC1C2CC(O)C12C
Rotational constants A, B, C (GHz): 2.21394, 2.17804, 1.77174
Dipole moment mu (Debye): 1.3218
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 920.1213
Zero-point vibrational energy (Hartree): 0.176312
Internal energy at 0 K (Hartree): -348.980497
Internal energy at 298.15 K (Hartree): -348.971909
Enthalpy at 298.15 K (Hartree): -348.970965
Free energy at 298.15 K (Hartree): -349.01278
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -1873.2637121421
Atomization energy at 298.15 K (kcal/mol): -1885.650112293
Atomization enthalpy at 298.15 K (kcal/mol): -1896.912643825
Atomization free energy at 298.15 K (kcal/mol): -1740.0228436451