Molecule SMILES: C1C=CCN1C(=O)C#N
Rotational constants A, B, C (GHz): 3.39445, 1.26613, 0.93283
Dipole moment mu (Debye): 5.4504
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1171.6286
Zero-point vibrational energy (Hartree): 0.113577
Internal energy at 0 K (Hartree): -416.849015
Internal energy at 298.15 K (Hartree): -416.840995
Enthalpy at 298.15 K (Hartree): -416.840051
Free energy at 298.15 K (Hartree): -416.882354
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1590.386419996
Atomization energy at 298.15 K (kcal/mol): -1598.68585403
Atomization enthalpy at 298.15 K (kcal/mol): -1606.982778028
Atomization free energy at 298.15 K (kcal/mol): -1488.177754076