Molecule SMILES: OCC12C3C4C1C4(O)C23
Rotational constants A, B, C (GHz): 4.28701, 1.1119, 1.10841
Dipole moment mu (Debye): 1.7541
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1136.2137
Zero-point vibrational energy (Hartree): 0.134134
Internal energy at 0 K (Hartree): -421.698668
Internal energy at 298.15 K (Hartree): -421.690618
Enthalpy at 298.15 K (Hartree): -421.689673
Free energy at 298.15 K (Hartree): -421.731231
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1656.5748142981
Atomization energy at 298.15 K (kcal/mol): -1666.633156059
Atomization enthalpy at 298.15 K (kcal/mol): -1676.115444558
Atomization free energy at 298.15 K (kcal/mol): -1540.8684297881