Molecule SMILES: C1C=C(NC1=O)CC#N
Rotational constants A, B, C (GHz): 3.50577, 1.03573, 0.85085
Dipole moment mu (Debye): 4.5287
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1292.2541
Zero-point vibrational energy (Hartree): 0.112997
Internal energy at 0 K (Hartree): -416.870578
Internal energy at 298.15 K (Hartree): -416.862402
Enthalpy at 298.15 K (Hartree): -416.861458
Free energy at 298.15 K (Hartree): -416.904229
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1603.9173965631
Atomization energy at 298.15 K (kcal/mol): -1612.118939193
Atomization enthalpy at 298.15 K (kcal/mol): -1620.415863191
Atomization free energy at 298.15 K (kcal/mol): -1501.9045134511