Molecule SMILES: CNC1C(O)COC1=N
Rotational constants A, B, C (GHz): 2.3427, 1.56942, 1.08836
Dipole moment mu (Debye): 2.714
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1147.1678
Zero-point vibrational energy (Hartree): 0.160722
Internal energy at 0 K (Hartree): -456.345675
Internal energy at 298.15 K (Hartree): -456.336957
Enthalpy at 298.15 K (Hartree): -456.336013
Free energy at 298.15 K (Hartree): -456.37917
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1764.6839473451
Atomization energy at 298.15 K (kcal/mol): -1776.098963564
Atomization enthalpy at 298.15 K (kcal/mol): -1786.767871582
Atomization free energy at 298.15 K (kcal/mol): -1635.575225613