Molecule SMILES: OC1CNC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.4051, 0.99465, 0.865
Dipole moment mu (Debye): 3.9218
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1290.524
Zero-point vibrational energy (Hartree): 0.13729
Internal energy at 0 K (Hartree): -418.008605
Internal energy at 298.15 K (Hartree): -418.000203
Enthalpy at 298.15 K (Hartree): -417.999259
Free energy at 298.15 K (Hartree): -418.041894
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1690.187961392
Atomization energy at 298.15 K (kcal/mol): -1700.0247924761
Atomization enthalpy at 298.15 K (kcal/mol): -1709.507708484
Atomization free energy at 298.15 K (kcal/mol): -1574.57695825