Molecule SMILES: CN1N=C(CO)OC1=N
Rotational constants A, B, C (GHz): 3.52488, 1.14822, 0.87637
Dipole moment mu (Debye): 0.7318
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1272.3251
Zero-point vibrational energy (Hartree): 0.123585
Internal energy at 0 K (Hartree): -471.207895
Internal energy at 298.15 K (Hartree): -471.198684
Enthalpy at 298.15 K (Hartree): -471.19774
Free energy at 298.15 K (Hartree): -471.242903
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1529.964205895
Atomization energy at 298.15 K (kcal/mol): -1538.403574436
Atomization enthalpy at 298.15 K (kcal/mol): -1547.293494439
Atomization free energy at 298.15 K (kcal/mol): -1421.553241019