Molecule SMILES: CC1CC2(C)C(O)C12O
Rotational constants A, B, C (GHz): 1.99306, 1.47506, 1.36709
Dipole moment mu (Debye): 1.7221
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1144.2915
Zero-point vibrational energy (Hartree): 0.180044
Internal energy at 0 K (Hartree): -424.197411
Internal energy at 298.15 K (Hartree): -424.187369
Enthalpy at 298.15 K (Hartree): -424.186425
Free energy at 298.15 K (Hartree): -424.231388
Heat capacity at 298.15 K (cal/mol K): 37.935
Atomization energy at 0 K (kcal/mol): -1968.8552956571
Atomization energy at 298.15 K (kcal/mol): -1981.2178504661
Atomization enthalpy at 298.15 K (kcal/mol): -1993.072750494
Atomization free energy at 298.15 K (kcal/mol): -1827.2942853291