Molecule SMILES: C1OC1C1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.39134, 1.18135, 1.11507
Dipole moment mu (Debye): 2.8583
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1108.7394
Zero-point vibrational energy (Hartree): 0.136277
Internal energy at 0 K (Hartree): -421.723789
Internal energy at 298.15 K (Hartree): -421.716812
Enthalpy at 298.15 K (Hartree): -421.715868
Free energy at 298.15 K (Hartree): -421.755717
Heat capacity at 298.15 K (cal/mol K): 27.363
Atomization energy at 0 K (kcal/mol): -1672.3384678871
Atomization energy at 298.15 K (kcal/mol): -1683.0701268051
Atomization enthalpy at 298.15 K (kcal/mol): -1692.553042813
Atomization free energy at 298.15 K (kcal/mol): -1556.2336151621