Molecule SMILES: C1C=C(C(=O)N1)C#N
Rotational constants A, B, C (GHz): 3.80646, 1.85676, 1.25779
Dipole moment mu (Debye): 7.1461
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 877.3307
Zero-point vibrational energy (Hartree): 0.085396
Internal energy at 0 K (Hartree): -377.58247
Internal energy at 298.15 K (Hartree): -377.575682
Enthalpy at 298.15 K (Hartree): -377.574738
Free energy at 298.15 K (Hartree): -377.613715
Heat capacity at 298.15 K (cal/mol K): 24.311
Atomization energy at 0 K (kcal/mol): -1327.317704453
Atomization energy at 298.15 K (kcal/mol): -1333.723943834
Atomization enthalpy at 298.15 K (kcal/mol): -1340.242507326
Atomization free energy at 298.15 K (kcal/mol): -1246.293114864