Molecule SMILES: CN=CN1C=NCC1=O
Rotational constants A, B, C (GHz): 3.51558, 1.08888, 0.84
Dipole moment mu (Debye): 1.3931
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1333.7909
Zero-point vibrational energy (Hartree): 0.124794
Internal energy at 0 K (Hartree): -434.115528
Internal energy at 298.15 K (Hartree): -434.107273
Enthalpy at 298.15 K (Hartree): -434.106329
Free energy at 298.15 K (Hartree): -434.148777
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1608.678934855
Atomization energy at 298.15 K (kcal/mol): -1617.718829509
Atomization enthalpy at 298.15 K (kcal/mol): -1626.608749512
Atomization free energy at 298.15 K (kcal/mol): -1499.42020532