Molecule SMILES: COC1C2CC(O)CC12
Rotational constants A, B, C (GHz): 2.30375, 1.59669, 1.30164
Dipole moment mu (Debye): 2.7218
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1095.973
Zero-point vibrational energy (Hartree): 0.18388
Internal energy at 0 K (Hartree): -424.212891
Internal energy at 298.15 K (Hartree): -424.204358
Enthalpy at 298.15 K (Hartree): -424.203414
Free energy at 298.15 K (Hartree): -424.245946
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -1978.5691349771
Atomization energy at 298.15 K (kcal/mol): -1991.8786008671
Atomization enthalpy at 298.15 K (kcal/mol): -2003.733500895
Atomization free energy at 298.15 K (kcal/mol): -1836.4295613511