Molecule SMILES: CC1C2CC11CC(O)C21
Rotational constants A, B, C (GHz): 2.68054, 1.49665, 1.30777
Dipole moment mu (Debye): 1.5262
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1092.674
Zero-point vibrational energy (Hartree): 0.182571
Internal energy at 0 K (Hartree): -386.965214
Internal energy at 298.15 K (Hartree): -386.956984
Enthalpy at 298.15 K (Hartree): -386.95604
Free energy at 298.15 K (Hartree): -386.997369
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1959.8254411471
Atomization energy at 298.15 K (kcal/mol): -1973.3256697731
Atomization enthalpy at 298.15 K (kcal/mol): -1985.180569801
Atomization free energy at 298.15 K (kcal/mol): -1817.3771330931