Molecule SMILES: OCC12C3C4C3N1CC24
Rotational constants A, B, C (GHz): 3.39412, 1.66242, 1.46665
Dipole moment mu (Debye): 2.0005
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 936.5038
Zero-point vibrational energy (Hartree): 0.149493
Internal energy at 0 K (Hartree): -401.846587
Internal energy at 298.15 K (Hartree): -401.839702
Enthalpy at 298.15 K (Hartree): -401.838758
Free energy at 298.15 K (Hartree): -401.87789
Heat capacity at 298.15 K (cal/mol K): 28.217
Atomization energy at 0 K (kcal/mol): -1737.1243795741
Atomization energy at 298.15 K (kcal/mol): -1748.802322064
Atomization enthalpy at 298.15 K (kcal/mol): -1758.878234077
Atomization free energy at 298.15 K (kcal/mol): -1613.8897695911