Molecule SMILES: OCC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 5.44588, 1.69582, 1.60453
Dipole moment mu (Debye): 1.4387
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 829.5796
Zero-point vibrational energy (Hartree): 0.130029
Internal energy at 0 K (Hartree): -346.47909
Internal energy at 298.15 K (Hartree): -346.472267
Enthalpy at 298.15 K (Hartree): -346.471323
Free energy at 298.15 K (Hartree): -346.510129
Heat capacity at 298.15 K (cal/mol K): 26.406
Atomization energy at 0 K (kcal/mol): -1559.311546807
Atomization energy at 298.15 K (kcal/mol): -1569.251289367
Atomization enthalpy at 298.15 K (kcal/mol): -1578.141836879
Atomization free energy at 298.15 K (kcal/mol): -1452.0319806581