Molecule SMILES: CC1=CC(=N)NC(=N)O1
Rotational constants A, B, C (GHz): 2.07227, 1.83755, 0.97985
Dipole moment mu (Debye): 2.2386
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1158.6998
Zero-point vibrational energy (Hartree): 0.125716
Internal energy at 0 K (Hartree): -434.11775
Internal energy at 298.15 K (Hartree): -434.109667
Enthalpy at 298.15 K (Hartree): -434.108723
Free energy at 298.15 K (Hartree): -434.150552
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1610.073259853
Atomization energy at 298.15 K (kcal/mol): -1619.221086055
Atomization enthalpy at 298.15 K (kcal/mol): -1628.111006058
Atomization free energy at 298.15 K (kcal/mol): -1500.5340337951