Molecule SMILES: CCOC1CC(O)C1C
Rotational constants A, B, C (GHz): 2.41151, 1.07403, 1.0071
Dipole moment mu (Debye): 2.427
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1386.861
Zero-point vibrational energy (Hartree): 0.204273
Internal energy at 0 K (Hartree): -425.413222
Internal energy at 298.15 K (Hartree): -425.403036
Enthalpy at 298.15 K (Hartree): -425.402092
Free energy at 298.15 K (Hartree): -425.448474
Heat capacity at 298.15 K (cal/mol K): 37.871
Atomization energy at 0 K (kcal/mol): -2103.9360205421
Atomization energy at 298.15 K (kcal/mol): -2117.9853195431
Atomization enthalpy at 298.15 K (kcal/mol): -2131.026211581
Atomization free energy at 298.15 K (kcal/mol): -1949.804122417