Molecule SMILES: O=CC1=CNCC1C#N
Rotational constants A, B, C (GHz): 2.10462, 1.70872, 1.00874
Dipole moment mu (Debye): 7.782
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1120.1768
Zero-point vibrational energy (Hartree): 0.113803
Internal energy at 0 K (Hartree): -416.84162
Internal energy at 298.15 K (Hartree): -416.833452
Enthalpy at 298.15 K (Hartree): -416.832507
Free energy at 298.15 K (Hartree): -416.875098
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -1585.745990941
Atomization energy at 298.15 K (kcal/mol): -1593.9525536431
Atomization enthalpy at 298.15 K (kcal/mol): -1602.248850132
Atomization free energy at 298.15 K (kcal/mol): -1483.624548772