Molecule SMILES: CC1OC1C1COC1
Rotational constants A, B, C (GHz): 4.74358, 1.20962, 1.07822
Dipole moment mu (Debye): 2.1262
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1122.6915
Zero-point vibrational energy (Hartree): 0.152983
Internal energy at 0 K (Hartree): -384.895566
Internal energy at 298.15 K (Hartree): -384.88732
Enthalpy at 298.15 K (Hartree): -384.886376
Free energy at 298.15 K (Hartree): -384.929693
Heat capacity at 298.15 K (cal/mol K): 29.008
Atomization energy at 0 K (kcal/mol): -1683.635512414
Atomization energy at 298.15 K (kcal/mol): -1694.458787646
Atomization enthalpy at 298.15 K (kcal/mol): -1704.535327168
Atomization free energy at 298.15 K (kcal/mol): -1564.666708613