Molecule SMILES: OCC1C2C1C(O)C2O
Rotational constants A, B, C (GHz): 3.12435, 1.08028, 0.9608
Dipole moment mu (Debye): 2.4907
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1268.7953
Zero-point vibrational energy (Hartree): 0.15861
Internal energy at 0 K (Hartree): -460.109566
Internal energy at 298.15 K (Hartree): -460.100523
Enthalpy at 298.15 K (Hartree): -460.099579
Free energy at 298.15 K (Hartree): -460.143597
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1777.398534703
Atomization energy at 298.15 K (kcal/mol): -1788.6102380061
Atomization enthalpy at 298.15 K (kcal/mol): -1799.2791460241
Atomization free energy at 298.15 K (kcal/mol): -1648.9863479611