Molecule SMILES: N=C1C=CC(=O)NN=C1
Rotational constants A, B, C (GHz): 3.48436, 1.35428, 0.97523
Dipole moment mu (Debye): 1.5039
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1113.8768
Zero-point vibrational energy (Hartree): 0.103765
Internal energy at 0 K (Hartree): -432.878838
Internal energy at 298.15 K (Hartree): -432.871652
Enthalpy at 298.15 K (Hartree): -432.870708
Free energy at 298.15 K (Hartree): -432.911024
Heat capacity at 298.15 K (cal/mol K): 26.94
Atomization energy at 0 K (kcal/mol): -1460.496449559
Atomization energy at 298.15 K (kcal/mol): -1468.430045846
Atomization enthalpy at 298.15 K (kcal/mol): -1476.133973839
Atomization free energy at 298.15 K (kcal/mol): -1363.941639729