Molecule SMILES: COC1(C)OC2CC1C2
Rotational constants A, B, C (GHz): 2.97796, 1.50947, 1.33323
Dipole moment mu (Debye): 0.7672
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1069.5156
Zero-point vibrational energy (Hartree): 0.182483
Internal energy at 0 K (Hartree): -424.205954
Internal energy at 298.15 K (Hartree): -424.19753
Enthalpy at 298.15 K (Hartree): -424.196586
Free energy at 298.15 K (Hartree): -424.238525
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -1974.2161050441
Atomization energy at 298.15 K (kcal/mol): -1987.593969415
Atomization enthalpy at 298.15 K (kcal/mol): -1999.4488694431
Atomization free energy at 298.15 K (kcal/mol): -1831.772817062