Molecule SMILES: O=CC1NCC=C1C#N
Rotational constants A, B, C (GHz): 1.92284, 1.73103, 0.95592
Dipole moment mu (Debye): 5.9694
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1163.8628
Zero-point vibrational energy (Hartree): 0.112732
Internal energy at 0 K (Hartree): -416.825448
Internal energy at 298.15 K (Hartree): -416.817126
Enthalpy at 298.15 K (Hartree): -416.816182
Free energy at 298.15 K (Hartree): -416.859509
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1575.597915393
Atomization energy at 298.15 K (kcal/mol): -1583.707841709
Atomization enthalpy at 298.15 K (kcal/mol): -1592.004765707
Atomization free energy at 298.15 K (kcal/mol): -1473.8423109711