Molecule SMILES: CC1=NC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.75295, 2.04379, 1.33413
Dipole moment mu (Debye): 2.0261
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 875.8716
Zero-point vibrational energy (Hartree): 0.108215
Internal energy at 0 K (Hartree): -378.768194
Internal energy at 298.15 K (Hartree): -378.761256
Enthalpy at 298.15 K (Hartree): -378.760312
Free energy at 298.15 K (Hartree): -378.799439
Heat capacity at 298.15 K (cal/mol K): 25.623
Atomization energy at 0 K (kcal/mol): -1443.518566055
Atomization energy at 298.15 K (kcal/mol): -1451.6077845741
Atomization enthalpy at 298.15 K (kcal/mol): -1459.312340076
Atomization free energy at 298.15 K (kcal/mol): -1349.123014694