Molecule SMILES: OC1=CC(=N)C=NC=C1
Rotational constants A, B, C (GHz): 2.42574, 1.66509, 1.01535
Dipole moment mu (Debye): 3.431
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1444
Electronic spatial extent r2 (Bohr^2): 1105.0927
Zero-point vibrational energy (Hartree): 0.114119
Internal energy at 0 K (Hartree): -416.820089
Internal energy at 298.15 K (Hartree): -416.812542
Enthalpy at 298.15 K (Hartree): -416.811598
Free energy at 298.15 K (Hartree): -416.852266
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1572.235094662
Atomization energy at 298.15 K (kcal/mol): -1580.831340453
Atomization enthalpy at 298.15 K (kcal/mol): -1589.128264451
Atomization free energy at 298.15 K (kcal/mol): -1469.297263284