Molecule SMILES: CC1C2COC1(C)CO2
Rotational constants A, B, C (GHz): 2.14564, 1.94035, 1.55545
Dipole moment mu (Debye): 1.4601
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1001.8935
Zero-point vibrational energy (Hartree): 0.183483
Internal energy at 0 K (Hartree): -424.238309
Internal energy at 298.15 K (Hartree): -424.230095
Enthalpy at 298.15 K (Hartree): -424.22915
Free energy at 298.15 K (Hartree): -424.270357
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1994.5191587391
Atomization energy at 298.15 K (kcal/mol): -2008.0288
Atomization enthalpy at 298.15 K (kcal/mol): -2019.883072519
Atomization free energy at 298.15 K (kcal/mol): -1851.74768355