Molecule SMILES: N=COC1=CC=NN1
Rotational constants A, B, C (GHz): 7.99617, 1.21192, 1.0695
Dipole moment mu (Debye): 2.191
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1026.7422
Zero-point vibrational energy (Hartree): 0.097423
Internal energy at 0 K (Hartree): -394.787899
Internal energy at 298.15 K (Hartree): -394.781054
Enthalpy at 298.15 K (Hartree): -394.78011
Free energy at 298.15 K (Hartree): -394.819661
Heat capacity at 298.15 K (cal/mol K): 24.403
Atomization energy at 0 K (kcal/mol): -1307.279459556
Atomization energy at 298.15 K (kcal/mol): -1314.537856159
Atomization enthalpy at 298.15 K (kcal/mol): -1321.649415656
Atomization free energy at 298.15 K (kcal/mol): -1219.585704315