Molecule SMILES: NC1=CC(=N)NC(=N)O1
Rotational constants A, B, C (GHz): 2.10284, 1.86843, 0.99013
Dipole moment mu (Debye): 3.6258
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1120.3458
Zero-point vibrational energy (Hartree): 0.114885
Internal energy at 0 K (Hartree): -450.171187
Internal energy at 298.15 K (Hartree): -450.163289
Enthalpy at 298.15 K (Hartree): -450.162345
Free energy at 298.15 K (Hartree): -450.203641
Heat capacity at 298.15 K (cal/mol K): 30.478
Atomization energy at 0 K (kcal/mol): -1495.001286942
Atomization energy at 298.15 K (kcal/mol): -1503.376022056
Atomization enthalpy at 298.15 K (kcal/mol): -1511.672946054
Atomization free energy at 298.15 K (kcal/mol): -1391.621061719