Molecule SMILES: CC1CC=C2CC(O)C12
Rotational constants A, B, C (GHz): 2.40585, 1.71489, 1.20927
Dipole moment mu (Debye): 1.5425
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1100.692
Zero-point vibrational energy (Hartree): 0.183178
Internal energy at 0 K (Hartree): -387.068939
Internal energy at 298.15 K (Hartree): -387.060432
Enthalpy at 298.15 K (Hartree): -387.059488
Free energy at 298.15 K (Hartree): -387.101839
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -2024.9138121721
Atomization energy at 298.15 K (kcal/mol): -2038.2402208051
Atomization enthalpy at 298.15 K (kcal/mol): -2050.095120833
Atomization free energy at 298.15 K (kcal/mol): -1882.9329983231