Molecule SMILES: OCC12C3OC1C=CC23
Rotational constants A, B, C (GHz): 2.87467, 1.5479, 1.38317
Dipole moment mu (Debye): 1.6474
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 987.9662
Zero-point vibrational energy (Hartree): 0.136527
Internal energy at 0 K (Hartree): -421.770218
Internal energy at 298.15 K (Hartree): -421.762852
Enthalpy at 298.15 K (Hartree): -421.761908
Free energy at 298.15 K (Hartree): -421.802154
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1701.4730832481
Atomization energy at 298.15 K (kcal/mol): -1711.9606411651
Atomization enthalpy at 298.15 K (kcal/mol): -1721.443557173
Atomization free energy at 298.15 K (kcal/mol): -1585.373250595