Molecule SMILES: NC1=CC(=N)ON=C1
Rotational constants A, B, C (GHz): 4.00449, 1.90143, 1.29037
Dipole moment mu (Debye): 5.2427
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 872.3849
Zero-point vibrational energy (Hartree): 0.096585
Internal energy at 0 K (Hartree): -394.764553
Internal energy at 298.15 K (Hartree): -394.757763
Enthalpy at 298.15 K (Hartree): -394.756819
Free energy at 298.15 K (Hartree): -394.795364
Heat capacity at 298.15 K (cal/mol K): 26.025
Atomization energy at 0 K (kcal/mol): -1292.629634442
Atomization energy at 298.15 K (kcal/mol): -1299.92254404
Atomization enthalpy at 298.15 K (kcal/mol): -1307.034103537
Atomization free energy at 298.15 K (kcal/mol): -1204.339118142