Molecule SMILES: C1NC23COC4C2OC134
Rotational constants A, B, C (GHz): 3.0039, 2.13548, 1.66742
Dipole moment mu (Debye): 0.4834
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 827.0738
Zero-point vibrational energy (Hartree): 0.12545
Internal energy at 0 K (Hartree): -437.727829
Internal energy at 298.15 K (Hartree): -437.721617
Enthalpy at 298.15 K (Hartree): -437.720673
Free energy at 298.15 K (Hartree): -437.758012
Heat capacity at 298.15 K (cal/mol K): 26.153
Atomization energy at 0 K (kcal/mol): -1526.269432903
Atomization energy at 298.15 K (kcal/mol): -1536.591955953
Atomization enthalpy at 298.15 K (kcal/mol): -1545.481875956
Atomization free energy at 298.15 K (kcal/mol): -1415.44695094