Molecule SMILES: OC1=CC(=N)N=CC=C1
Rotational constants A, B, C (GHz): 2.51226, 1.64584, 1.05142
Dipole moment mu (Debye): 5.2317
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1422
Electronic spatial extent r2 (Bohr^2): 1086.2674
Zero-point vibrational energy (Hartree): 0.114027
Internal energy at 0 K (Hartree): -416.823905
Internal energy at 298.15 K (Hartree): -416.816338
Enthalpy at 298.15 K (Hartree): -416.815394
Free energy at 298.15 K (Hartree): -416.85604
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1574.6296690061
Atomization energy at 298.15 K (kcal/mol): -1583.213364617
Atomization enthalpy at 298.15 K (kcal/mol): -1591.5102886151
Atomization free energy at 298.15 K (kcal/mol): -1471.6654822501