Molecule SMILES: N=C1NC2=C(OC=N2)O1
Rotational constants A, B, C (GHz): 5.35913, 1.39437, 1.10804
Dipole moment mu (Debye): 1.519
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 977.9952
Zero-point vibrational energy (Hartree): 0.079695
Internal energy at 0 K (Hartree): -468.810432
Internal energy at 298.15 K (Hartree): -468.803949
Enthalpy at 298.15 K (Hartree): -468.803005
Free energy at 298.15 K (Hartree): -468.841392
Heat capacity at 298.15 K (cal/mol K): 24.744
Atomization energy at 0 K (kcal/mol): -1281.237836056
Atomization energy at 298.15 K (kcal/mol): -1287.834838173
Atomization enthalpy at 298.15 K (kcal/mol): -1294.352774156
Atomization free energy at 298.15 K (kcal/mol): -1197.028638292