Molecule SMILES: OC1C2OC1C1CCC21
Rotational constants A, B, C (GHz): 3.21562, 1.48615, 1.41613
Dipole moment mu (Debye): 1.737
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 998.1186
Zero-point vibrational energy (Hartree): 0.162013
Internal energy at 0 K (Hartree): -422.980716
Internal energy at 298.15 K (Hartree): -422.973899
Enthalpy at 298.15 K (Hartree): -422.972955
Free energy at 298.15 K (Hartree): -423.011579
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1833.219852816
Atomization energy at 298.15 K (kcal/mol): -1845.8290186621
Atomization enthalpy at 298.15 K (kcal/mol): -1856.49792668
Atomization free energy at 298.15 K (kcal/mol): -1703.075741234