Molecule SMILES: OC1CC1(O)C1COC1
Rotational constants A, B, C (GHz): 3.49726, 1.09255, 0.97865
Dipole moment mu (Debye): 2.6051
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1239.1469
Zero-point vibrational energy (Hartree): 0.157735
Internal energy at 0 K (Hartree): -460.108177
Internal energy at 298.15 K (Hartree): -460.099146
Enthalpy at 298.15 K (Hartree): -460.098202
Free energy at 298.15 K (Hartree): -460.142451
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1776.5269247021
Atomization energy at 298.15 K (kcal/mol): -1787.746158113
Atomization enthalpy at 298.15 K (kcal/mol): -1798.415066131
Atomization free energy at 298.15 K (kcal/mol): -1648.267222647