Molecule SMILES: CNC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.27089, 1.80367, 1.32038
Dipole moment mu (Debye): 4.3511
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 940.1193
Zero-point vibrational energy (Hartree): 0.130658
Internal energy at 0 K (Hartree): -379.869811
Internal energy at 298.15 K (Hartree): -379.862178
Enthalpy at 298.15 K (Hartree): -379.861234
Free energy at 298.15 K (Hartree): -379.902021
Heat capacity at 298.15 K (cal/mol K): 27.951
Atomization energy at 0 K (kcal/mol): -1506.941528194
Atomization energy at 298.15 K (kcal/mol): -1516.371733446
Atomization enthalpy at 298.15 K (kcal/mol): -1525.262280958
Atomization free energy at 298.15 K (kcal/mol): -1399.780561246