Molecule SMILES: C1C=CNC(=O)NC=N1
Rotational constants A, B, C (GHz): 2.61415, 1.66185, 1.12148
Dipole moment mu (Debye): 1.8207
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1050.462
Zero-point vibrational energy (Hartree): 0.127748
Internal energy at 0 K (Hartree): -434.100952
Internal energy at 298.15 K (Hartree): -434.093335
Enthalpy at 298.15 K (Hartree): -434.092391
Free energy at 298.15 K (Hartree): -434.133361
Heat capacity at 298.15 K (cal/mol K): 28.83
Atomization energy at 0 K (kcal/mol): -1599.532363671
Atomization energy at 298.15 K (kcal/mol): -1608.972609067
Atomization enthalpy at 298.15 K (kcal/mol): -1617.86252907
Atomization free energy at 298.15 K (kcal/mol): -1489.746526576