Molecule SMILES: OCC12C3C4C3C1CC24
Rotational constants A, B, C (GHz): 3.27565, 1.61405, 1.4062
Dipole moment mu (Debye): 1.5292
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 978.4012
Zero-point vibrational energy (Hartree): 0.160423
Internal energy at 0 K (Hartree): -385.809219
Internal energy at 298.15 K (Hartree): -385.801905
Enthalpy at 298.15 K (Hartree): -385.800961
Free energy at 298.15 K (Hartree): -385.840923
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1862.279794606
Atomization energy at 298.15 K (kcal/mol): -1874.5777159881
Atomization enthalpy at 298.15 K (kcal/mol): -1885.246624006
Atomization free energy at 298.15 K (kcal/mol): -1732.919441765