Molecule SMILES: N=CN1C=CC(=O)C1=N
Rotational constants A, B, C (GHz): 3.63067, 1.32382, 0.9701
Dipole moment mu (Debye): 2.0882
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 1122.3097
Zero-point vibrational energy (Hartree): 0.10279
Internal energy at 0 K (Hartree): -432.908807
Internal energy at 298.15 K (Hartree): -432.901323
Enthalpy at 298.15 K (Hartree): -432.900379
Free energy at 298.15 K (Hartree): -432.940995
Heat capacity at 298.15 K (cal/mol K): 27.662
Atomization energy at 0 K (kcal/mol): -1479.30226678
Atomization energy at 298.15 K (kcal/mol): -1487.048865385
Atomization enthalpy at 298.15 K (kcal/mol): -1494.752793378
Atomization free energy at 298.15 K (kcal/mol): -1382.748711968