Molecule SMILES: c1nc(c(o1)N=CN)O
Rotational constants A, B, C (GHz): 3.60227, 1.08768, 0.83582
Dipole moment mu (Debye): 3.0299
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1285.1975
Zero-point vibrational energy (Hartree): 0.101746
Internal energy at 0 K (Hartree): -470.04016
Internal energy at 298.15 K (Hartree): -470.032078
Enthalpy at 298.15 K (Hartree): -470.031134
Free energy at 298.15 K (Hartree): -470.072985
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1425.051603694
Atomization energy at 298.15 K (kcal/mol): -1432.422324408
Atomization enthalpy at 298.15 K (kcal/mol): -1440.126252401
Atomization free energy at 298.15 K (kcal/mol): -1328.641748443