Molecule SMILES: CCOC1CC1(C)O
Rotational constants A, B, C (GHz): 3.88821, 1.13904, 1.07841
Dipole moment mu (Debye): 0.8089
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1212.6273
Zero-point vibrational energy (Hartree): 0.173875
Internal energy at 0 K (Hartree): -386.119508
Internal energy at 298.15 K (Hartree): -386.109929
Enthalpy at 298.15 K (Hartree): -386.108985
Free energy at 298.15 K (Hartree): -386.153784
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1823.8185129781
Atomization energy at 298.15 K (kcal/mol): -1835.582424201
Atomization enthalpy at 298.15 K (kcal/mol): -1846.844955733
Atomization free energy at 298.15 K (kcal/mol): -1691.572246246