Molecule SMILES: CCOC1CC(O)C1O
Rotational constants A, B, C (GHz): 3.84229, 0.88866, 0.80987
Dipole moment mu (Debye): 3.3143
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1488.3498
Zero-point vibrational energy (Hartree): 0.181282
Internal energy at 0 K (Hartree): -461.34272
Internal energy at 298.15 K (Hartree): -461.333052
Enthalpy at 298.15 K (Hartree): -461.332107
Free energy at 298.15 K (Hartree): -461.377771
Heat capacity at 298.15 K (cal/mol K): 36.007
Atomization energy at 0 K (kcal/mol): -1923.3621481751
Atomization energy at 298.15 K (kcal/mol): -1935.9587638411
Atomization enthalpy at 298.15 K (kcal/mol): -1947.8130363601
Atomization free energy at 298.15 K (kcal/mol): -1782.219058841