Molecule SMILES: CC1=NC(N)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.03719, 1.86139, 0.979
Dipole moment mu (Debye): 3.4087
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1161.4889
Zero-point vibrational energy (Hartree): 0.125034
Internal energy at 0 K (Hartree): -434.125776
Internal energy at 298.15 K (Hartree): -434.117438
Enthalpy at 298.15 K (Hartree): -434.116494
Free energy at 298.15 K (Hartree): -434.158572
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1615.109647087
Atomization energy at 298.15 K (kcal/mol): -1624.097458494
Atomization enthalpy at 298.15 K (kcal/mol): -1632.987378497
Atomization free energy at 298.15 K (kcal/mol): -1505.566655975