Molecule SMILES: CC1=NC(=N)C=C(N)O1
Rotational constants A, B, C (GHz): 2.02542, 1.87126, 0.97939
Dipole moment mu (Debye): 5.2352
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1161.3654
Zero-point vibrational energy (Hartree): 0.125272
Internal energy at 0 K (Hartree): -434.114538
Internal energy at 298.15 K (Hartree): -434.106209
Enthalpy at 298.15 K (Hartree): -434.105265
Free energy at 298.15 K (Hartree): -434.14738
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1608.057700945
Atomization energy at 298.15 K (kcal/mol): -1617.051159933
Atomization enthalpy at 298.15 K (kcal/mol): -1625.941079936
Atomization free energy at 298.15 K (kcal/mol): -1498.543575247