Molecule SMILES: C1C=C(C(=O)C1=O)C#N
Rotational constants A, B, C (GHz): 3.50087, 1.27969, 0.94257
Dipole moment mu (Debye): 5.588
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.1211
HOMO-LUMO gap (Hartree): 0.1392
Electronic spatial extent r2 (Bohr^2): 1120.162
Zero-point vibrational energy (Hartree): 0.077211
Internal energy at 0 K (Hartree): -435.534988
Internal energy at 298.15 K (Hartree): -435.527467
Enthalpy at 298.15 K (Hartree): -435.526523
Free energy at 298.15 K (Hartree): -435.567559
Heat capacity at 298.15 K (cal/mol K): 26.783
Atomization energy at 0 K (kcal/mol): -1405.9452096621
Atomization energy at 298.15 K (kcal/mol): -1411.892112455
Atomization enthalpy at 298.15 K (kcal/mol): -1418.410048438
Atomization free energy at 298.15 K (kcal/mol): -1323.3631427351