Molecule SMILES: c1[nH]c(=NCC=O)[nH]n1
Rotational constants A, B, C (GHz): 7.26949, 0.7253, 0.6622
Dipole moment mu (Debye): 4.459
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1566.6955
Zero-point vibrational energy (Hartree): 0.111989
Internal energy at 0 K (Hartree): -450.134159
Internal energy at 298.15 K (Hartree): -450.12524
Enthalpy at 298.15 K (Hartree): -450.124296
Free energy at 298.15 K (Hartree): -450.169979
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -1471.76588369
Atomization energy at 298.15 K (kcal/mol): -1479.4999321151
Atomization enthalpy at 298.15 K (kcal/mol): -1487.796856113
Atomization free energy at 298.15 K (kcal/mol): -1370.4978537611