Molecule SMILES: NC1=CC=C(N)C(=N)O1
Rotational constants A, B, C (GHz): 3.21611, 1.41269, 0.98359
Dipole moment mu (Debye): 2.9782
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.1659
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1145.26
Zero-point vibrational energy (Hartree): 0.126107
Internal energy at 0 K (Hartree): -434.106243
Internal energy at 298.15 K (Hartree): -434.098076
Enthalpy at 298.15 K (Hartree): -434.097132
Free energy at 298.15 K (Hartree): -434.138492
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1602.85251379
Atomization energy at 298.15 K (kcal/mol): -1611.947629236
Atomization enthalpy at 298.15 K (kcal/mol): -1620.837549239
Atomization free energy at 298.15 K (kcal/mol): -1492.966275255