Molecule SMILES: C1C=CNC(=O)C(=N1)N
Rotational constants A, B, C (GHz): 2.56668, 1.72227, 1.13814
Dipole moment mu (Debye): 1.8739
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1046.3131
Zero-point vibrational energy (Hartree): 0.12724
Internal energy at 0 K (Hartree): -434.10915
Internal energy at 298.15 K (Hartree): -434.101405
Enthalpy at 298.15 K (Hartree): -434.100461
Free energy at 298.15 K (Hartree): -434.141225
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1604.676682453
Atomization energy at 298.15 K (kcal/mol): -1614.036606697
Atomization enthalpy at 298.15 K (kcal/mol): -1622.9265267
Atomization free energy at 298.15 K (kcal/mol): -1494.681257352