Molecule SMILES: CN1C=NC(C=O)C1=N
Rotational constants A, B, C (GHz): 2.67853, 1.49776, 1.15012
Dipole moment mu (Debye): 4.4193
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1081.0126
Zero-point vibrational energy (Hartree): 0.12408
Internal energy at 0 K (Hartree): -434.088869
Internal energy at 298.15 K (Hartree): -434.080219
Enthalpy at 298.15 K (Hartree): -434.079275
Free energy at 298.15 K (Hartree): -434.12303
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1591.950172424
Atomization energy at 298.15 K (kcal/mol): -1600.742201023
Atomization enthalpy at 298.15 K (kcal/mol): -1609.632121026
Atomization free energy at 298.15 K (kcal/mol): -1483.263731097