Molecule SMILES: CN1C=NC(=N)C(O)=C1
Rotational constants A, B, C (GHz): 3.29176, 1.41028, 0.99349
Dipole moment mu (Debye): 5.1184
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1143.1041
Zero-point vibrational energy (Hartree): 0.126779
Internal energy at 0 K (Hartree): -434.110519
Internal energy at 298.15 K (Hartree): -434.102712
Enthalpy at 298.15 K (Hartree): -434.101767
Free energy at 298.15 K (Hartree): -434.142907
Heat capacity at 298.15 K (cal/mol K): 29.527
Atomization energy at 0 K (kcal/mol): -1605.535742274
Atomization energy at 298.15 K (kcal/mol): -1614.85676096
Atomization enthalpy at 298.15 K (kcal/mol): -1623.746053454
Atomization free energy at 298.15 K (kcal/mol): -1495.73672749