Molecule SMILES: OC(C#N)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.3065, 1.21626, 0.98021
Dipole moment mu (Debye): 4.0698
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1132.8994
Zero-point vibrational energy (Hartree): 0.089401
Internal energy at 0 K (Hartree): -452.735399
Internal energy at 298.15 K (Hartree): -452.727626
Enthalpy at 298.15 K (Hartree): -452.726682
Free energy at 298.15 K (Hartree): -452.768733
Heat capacity at 298.15 K (cal/mol K): 27.531
Atomization energy at 0 K (kcal/mol): -1382.758124603
Atomization energy at 298.15 K (kcal/mol): -1389.434820363
Atomization enthalpy at 298.15 K (kcal/mol): -1396.545752351
Atomization free energy at 298.15 K (kcal/mol): -1293.661259238