Molecule SMILES: O=C1C2C3C1C(C#N)N23
Rotational constants A, B, C (GHz): 2.74071, 1.79044, 1.34277
Dipole moment mu (Debye): 5.1303
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 913.9737
Zero-point vibrational energy (Hartree): 0.089711
Internal energy at 0 K (Hartree): -415.556206
Internal energy at 298.15 K (Hartree): -415.549492
Enthalpy at 298.15 K (Hartree): -415.548548
Free energy at 298.15 K (Hartree): -415.587611
Heat capacity at 298.15 K (cal/mol K): 25.42
Atomization energy at 0 K (kcal/mol): -1406.988757129
Atomization energy at 298.15 K (kcal/mol): -1414.330612429
Atomization enthalpy at 298.15 K (kcal/mol): -1421.441544417
Atomization free energy at 298.15 K (kcal/mol): -1316.937450575