Molecule SMILES: C1CNC(=O)C=C1C#N
Rotational constants A, B, C (GHz): 3.2533, 1.18443, 0.88764
Dipole moment mu (Debye): 4.6135
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1219.8861
Zero-point vibrational energy (Hartree): 0.115121
Internal energy at 0 K (Hartree): -416.871902
Internal energy at 298.15 K (Hartree): -416.864179
Enthalpy at 298.15 K (Hartree): -416.863235
Free energy at 298.15 K (Hartree): -416.904437
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1604.748218479
Atomization energy at 298.15 K (kcal/mol): -1613.2340226861
Atomization enthalpy at 298.15 K (kcal/mol): -1621.530946684
Atomization free energy at 298.15 K (kcal/mol): -1502.035035323