Molecule SMILES: C1OC1C1CCOCO1
Rotational constants A, B, C (GHz): 3.70063, 1.14372, 0.98443
Dipole moment mu (Debye): 2.6676
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3464
Electronic spatial extent r2 (Bohr^2): 1222.7398
Zero-point vibrational energy (Hartree): 0.160566
Internal energy at 0 K (Hartree): -460.136585
Internal energy at 298.15 K (Hartree): -460.128685
Enthalpy at 298.15 K (Hartree): -460.12774
Free energy at 298.15 K (Hartree): -460.16948
Heat capacity at 298.15 K (cal/mol K): 30.001
Atomization energy at 0 K (kcal/mol): -1794.3532003741
Atomization energy at 298.15 K (kcal/mol): -1806.2821464641
Atomization enthalpy at 298.15 K (kcal/mol): -1816.9504269731
Atomization free energy at 298.15 K (kcal/mol): -1665.2281634081