Molecule SMILES: N=CN1CC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.71775, 1.43118, 0.94299
Dipole moment mu (Debye): 2.1005
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1158.535
Zero-point vibrational energy (Hartree): 0.114949
Internal energy at 0 K (Hartree): -450.191067
Internal energy at 298.15 K (Hartree): -450.183211
Enthalpy at 298.15 K (Hartree): -450.182266
Free energy at 298.15 K (Hartree): -450.223833
Heat capacity at 298.15 K (cal/mol K): 28.989
Atomization energy at 0 K (kcal/mol): -1507.476165862
Atomization energy at 298.15 K (kcal/mol): -1515.877256354
Atomization enthalpy at 298.15 K (kcal/mol): -1524.173552843
Atomization free energy at 298.15 K (kcal/mol): -1404.291723447