Molecule SMILES: CC1OC1C1CCOC1
Rotational constants A, B, C (GHz): 3.67437, 0.93717, 0.84083
Dipole moment mu (Debye): 2.5932
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1434.0186
Zero-point vibrational energy (Hartree): 0.182866
Internal energy at 0 K (Hartree): -424.212718
Internal energy at 298.15 K (Hartree): -424.203616
Enthalpy at 298.15 K (Hartree): -424.202672
Free energy at 298.15 K (Hartree): -424.248041
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1978.4605759201
Atomization energy at 298.15 K (kcal/mol): -1991.412989189
Atomization enthalpy at 298.15 K (kcal/mol): -2003.267889217
Atomization free energy at 298.15 K (kcal/mol): -1837.744192706