Molecule SMILES: c1nc(c(o1)C#N)N
Rotational constants A, B, C (GHz): 3.70704, 1.99981, 1.30004
Dipole moment mu (Debye): 3.7276
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 837.4353
Zero-point vibrational energy (Hartree): 0.074322
Internal energy at 0 K (Hartree): -393.625687
Internal energy at 298.15 K (Hartree): -393.619132
Enthalpy at 298.15 K (Hartree): -393.618188
Free energy at 298.15 K (Hartree): -393.656472
Heat capacity at 298.15 K (cal/mol K): 23.879
Atomization energy at 0 K (kcal/mol): -1205.8325895621
Atomization energy at 298.15 K (kcal/mol): -1211.495858287
Atomization enthalpy at 298.15 K (kcal/mol): -1217.421425774
Atomization free energy at 298.15 K (kcal/mol): -1130.8967198