Molecule SMILES: C1C=C(C(=O)N1)CC#N
Rotational constants A, B, C (GHz): 3.32632, 1.13479, 0.85502
Dipole moment mu (Debye): 4.0955
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1257.4622
Zero-point vibrational energy (Hartree): 0.113564
Internal energy at 0 K (Hartree): -416.87528
Internal energy at 298.15 K (Hartree): -416.867043
Enthalpy at 298.15 K (Hartree): -416.866099
Free energy at 298.15 K (Hartree): -416.909181
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1606.867943881
Atomization energy at 298.15 K (kcal/mol): -1615.0312084621
Atomization enthalpy at 298.15 K (kcal/mol): -1623.32813246
Atomization free energy at 298.15 K (kcal/mol): -1505.011938019