Molecule SMILES: CC1C2CC1(C)CO2
Rotational constants A, B, C (GHz): 2.73921, 2.33069, 1.67923
Dipole moment mu (Debye): 1.8068
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 877.3245
Zero-point vibrational energy (Hartree): 0.177839
Internal energy at 0 K (Hartree): -348.990248
Internal energy at 298.15 K (Hartree): -348.98266
Enthalpy at 298.15 K (Hartree): -348.981716
Free energy at 298.15 K (Hartree): -349.021434
Heat capacity at 298.15 K (cal/mol K): 30.322
Atomization energy at 0 K (kcal/mol): -1879.3825524011
Atomization energy at 298.15 K (kcal/mol): -1892.3964615521
Atomization enthalpy at 298.15 K (kcal/mol): -1903.658993084
Atomization free energy at 298.15 K (kcal/mol): -1745.4533065311