Molecule SMILES: CNc1connc1=O
Rotational constants A, B, C (GHz): 2.81921, 1.50494, 0.98801
Dipole moment mu (Debye): 5.4146
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1425
Electronic spatial extent r2 (Bohr^2): 1115.8938
Zero-point vibrational energy (Hartree): 0.099367
Internal energy at 0 K (Hartree): -469.966407
Internal energy at 298.15 K (Hartree): -469.958128
Enthalpy at 298.15 K (Hartree): -469.957184
Free energy at 298.15 K (Hartree): -469.999708
Heat capacity at 298.15 K (cal/mol K): 29.624
Atomization energy at 0 K (kcal/mol): -1378.770932417
Atomization energy at 298.15 K (kcal/mol): -1386.018033858
Atomization enthalpy at 298.15 K (kcal/mol): -1393.721961851
Atomization free energy at 298.15 K (kcal/mol): -1282.65977145