Molecule SMILES: CC12OCOC3C1NC23
Rotational constants A, B, C (GHz): 2.73803, 2.06544, 1.40275
Dipole moment mu (Debye): 1.0657
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 932.5196
Zero-point vibrational energy (Hartree): 0.149467
Internal energy at 0 K (Hartree): -439.016006
Internal energy at 298.15 K (Hartree): -439.009054
Enthalpy at 298.15 K (Hartree): -439.008109
Free energy at 298.15 K (Hartree): -439.046925
Heat capacity at 298.15 K (cal/mol K): 28.583
Atomization energy at 0 K (kcal/mol): -1706.7604740821
Atomization energy at 298.15 K (kcal/mol): -1718.39574596
Atomization enthalpy at 298.15 K (kcal/mol): -1728.471030464
Atomization free energy at 298.15 K (kcal/mol): -1583.028876971