Molecule SMILES: CC1C2CC(O)COC12
Rotational constants A, B, C (GHz): 2.77532, 1.27395, 1.1562
Dipole moment mu (Debye): 0.7802
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1176.1196
Zero-point vibrational energy (Hartree): 0.183203
Internal energy at 0 K (Hartree): -424.207542
Internal energy at 298.15 K (Hartree): -424.198613
Enthalpy at 298.15 K (Hartree): -424.197668
Free energy at 298.15 K (Hartree): -424.241201
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1975.2125893361
Atomization energy at 298.15 K (kcal/mol): -1988.2735616621
Atomization enthalpy at 298.15 K (kcal/mol): -2000.1278341811
Atomization free energy at 298.15 K (kcal/mol): -1833.452031146