Molecule SMILES: CN=C1C=CNC(O)=N1
Rotational constants A, B, C (GHz): 2.89323, 1.39739, 0.94781
Dipole moment mu (Debye): 4.6225
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1187.7527
Zero-point vibrational energy (Hartree): 0.125778
Internal energy at 0 K (Hartree): -434.115691
Internal energy at 298.15 K (Hartree): -434.107383
Enthalpy at 298.15 K (Hartree): -434.106439
Free energy at 298.15 K (Hartree): -434.149317
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1608.7812188221
Atomization energy at 298.15 K (kcal/mol): -1617.7878554991
Atomization enthalpy at 298.15 K (kcal/mol): -1626.677775502
Atomization free energy at 298.15 K (kcal/mol): -1499.75906018