Molecule SMILES: COC1OC2C3NC1C23
Rotational constants A, B, C (GHz): 3.38798, 1.5597, 1.41537
Dipole moment mu (Debye): 2.9963
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 970.0177
Zero-point vibrational energy (Hartree): 0.149112
Internal energy at 0 K (Hartree): -439.011655
Internal energy at 298.15 K (Hartree): -439.004276
Enthalpy at 298.15 K (Hartree): -439.003331
Free energy at 298.15 K (Hartree): -439.043608
Heat capacity at 298.15 K (cal/mol K): 28.904
Atomization energy at 0 K (kcal/mol): -1704.0301824231
Atomization energy at 298.15 K (kcal/mol): -1715.397507958
Atomization enthalpy at 298.15 K (kcal/mol): -1725.472792462
Atomization free energy at 298.15 K (kcal/mol): -1580.947429618