Molecule SMILES: OC1CCOC1OC=O
Rotational constants A, B, C (GHz): 2.62285, 1.22068, 0.95992
Dipole moment mu (Debye): 3.2257
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1226.6442
Zero-point vibrational energy (Hartree): 0.135579
Internal energy at 0 K (Hartree): -496.12788
Internal energy at 298.15 K (Hartree): -496.119184
Enthalpy at 298.15 K (Hartree): -496.11824
Free energy at 298.15 K (Hartree): -496.162409
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1652.5575016801
Atomization energy at 298.15 K (kcal/mol): -1662.209217609
Atomization enthalpy at 298.15 K (kcal/mol): -1671.692133617
Atomization free energy at 298.15 K (kcal/mol): -1537.5727525201