Molecule SMILES: O=CC1NCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.94005, 0.93685, 0.79252
Dipole moment mu (Debye): 3.3637
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1354.0216
Zero-point vibrational energy (Hartree): 0.112681
Internal energy at 0 K (Hartree): -416.826788
Internal energy at 298.15 K (Hartree): -416.818421
Enthalpy at 298.15 K (Hartree): -416.817477
Free energy at 298.15 K (Hartree): -416.861007
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1576.4387774531
Atomization energy at 298.15 K (kcal/mol): -1584.5204658641
Atomization enthalpy at 298.15 K (kcal/mol): -1592.817389862
Atomization free energy at 298.15 K (kcal/mol): -1474.782319453