Molecule SMILES: CC1=C(O)NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.05549, 1.43095, 0.98083
Dipole moment mu (Debye): 2.5774
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 1154.6183
Zero-point vibrational energy (Hartree): 0.124681
Internal energy at 0 K (Hartree): -434.103964
Internal energy at 298.15 K (Hartree): -434.095352
Enthalpy at 298.15 K (Hartree): -434.094407
Free energy at 298.15 K (Hartree): -434.137412
Heat capacity at 298.15 K (cal/mol K): 31.645
Atomization energy at 0 K (kcal/mol): -1601.4224207791
Atomization energy at 298.15 K (kcal/mol): -1610.23829472
Atomization enthalpy at 298.15 K (kcal/mol): -1619.127587214
Atomization free energy at 298.15 K (kcal/mol): -1492.288565535