Molecule SMILES: OC(C#N)C1=CON=C1
Rotational constants A, B, C (GHz): 3.36051, 1.20055, 0.91297
Dipole moment mu (Debye): 2.7148
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1163.8828
Zero-point vibrational energy (Hartree): 0.089496
Internal energy at 0 K (Hartree): -452.732424
Internal energy at 298.15 K (Hartree): -452.724665
Enthalpy at 298.15 K (Hartree): -452.723721
Free energy at 298.15 K (Hartree): -452.765902
Heat capacity at 298.15 K (cal/mol K): 27.442
Atomization energy at 0 K (kcal/mol): -1380.891285328
Atomization energy at 298.15 K (kcal/mol): -1387.5767662141
Atomization enthalpy at 298.15 K (kcal/mol): -1394.687698202
Atomization free energy at 298.15 K (kcal/mol): -1291.884781259