Molecule SMILES: O=C1OCC11CCOC1
Rotational constants A, B, C (GHz): 3.18874, 1.27043, 1.1744
Dipole moment mu (Debye): 3.0651
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1090.0876
Zero-point vibrational energy (Hartree): 0.137649
Internal energy at 0 K (Hartree): -458.988796
Internal energy at 298.15 K (Hartree): -458.981124
Enthalpy at 298.15 K (Hartree): -458.98018
Free energy at 298.15 K (Hartree): -459.021945
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1701.9568926871
Atomization energy at 298.15 K (kcal/mol): -1712.2518053411
Atomization enthalpy at 298.15 K (kcal/mol): -1721.734721349
Atomization free energy at 298.15 K (kcal/mol): -1586.3622047791