Molecule SMILES: N=C1ON=CC=NC1=N
Rotational constants A, B, C (GHz): 2.38486, 1.95572, 1.31099
Dipole moment mu (Debye): 3.9937
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.1037
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 938.1848
Zero-point vibrational energy (Hartree): 0.089307
Internal energy at 0 K (Hartree): -448.866112
Internal energy at 298.15 K (Hartree): -448.858725
Enthalpy at 298.15 K (Hartree): -448.857781
Free energy at 298.15 K (Hartree): -448.898855
Heat capacity at 298.15 K (cal/mol K): 26.771
Atomization energy at 0 K (kcal/mol): -1303.906598681
Atomization energy at 298.15 K (kcal/mol): -1310.824885406
Atomization enthalpy at 298.15 K (kcal/mol): -1317.935817394
Atomization free energy at 298.15 K (kcal/mol): -1214.078685331