Molecule SMILES: N=C1N=CC=NC=N1
Rotational constants A, B, C (GHz): 3.59797, 2.48091, 1.74436
Dipole moment mu (Debye): 3.4141
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.1055
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 719.9173
Zero-point vibrational energy (Hartree): 0.086042
Internal energy at 0 K (Hartree): -373.696465
Internal energy at 298.15 K (Hartree): -373.690429
Enthalpy at 298.15 K (Hartree): -373.689485
Free energy at 298.15 K (Hartree): -373.726613
Heat capacity at 298.15 K (cal/mol K): 22.475
Atomization energy at 0 K (kcal/mol): -1237.975483069
Atomization energy at 298.15 K (kcal/mol): -1244.852981709
Atomization enthalpy at 298.15 K (kcal/mol): -1251.371545201
Atomization free energy at 298.15 K (kcal/mol): -1155.902325941