Molecule SMILES: C1OC2C3N=COC1C23
Rotational constants A, B, C (GHz): 2.72039, 2.22341, 1.70289
Dipole moment mu (Debye): 2.8213
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 828.3642
Zero-point vibrational energy (Hartree): 0.127969
Internal energy at 0 K (Hartree): -437.876207
Internal energy at 298.15 K (Hartree): -437.870104
Enthalpy at 298.15 K (Hartree): -437.86916
Free energy at 298.15 K (Hartree): -437.906579
Heat capacity at 298.15 K (cal/mol K): 24.952
Atomization energy at 0 K (kcal/mol): -1619.3779633051
Atomization energy at 298.15 K (kcal/mol): -1629.768884836
Atomization enthalpy at 298.15 K (kcal/mol): -1638.658804839
Atomization free energy at 298.15 K (kcal/mol): -1508.674080543