Molecule SMILES: c1c(nc([nH]1)NC=N)O
Rotational constants A, B, C (GHz): 5.55272, 0.99419, 0.84321
Dipole moment mu (Debye): 3.5886
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1279.7089
Zero-point vibrational energy (Hartree): 0.11532
Internal energy at 0 K (Hartree): -450.17576
Internal energy at 298.15 K (Hartree): -450.167898
Enthalpy at 298.15 K (Hartree): -450.166953
Free energy at 298.15 K (Hartree): -450.208117
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1497.870885599
Atomization energy at 298.15 K (kcal/mol): -1506.268211037
Atomization enthalpy at 298.15 K (kcal/mol): -1514.564507526
Atomization free energy at 298.15 K (kcal/mol): -1394.4297920031