Molecule SMILES: C1C=C(NC1=O)C#N
Rotational constants A, B, C (GHz): 5.91358, 1.3676, 1.11837
Dipole moment mu (Debye): 2.1411
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 960.1125
Zero-point vibrational energy (Hartree): 0.084672
Internal energy at 0 K (Hartree): -377.580878
Internal energy at 298.15 K (Hartree): -377.574071
Enthalpy at 298.15 K (Hartree): -377.573127
Free energy at 298.15 K (Hartree): -377.612074
Heat capacity at 298.15 K (cal/mol K): 24.759
Atomization energy at 0 K (kcal/mol): -1326.318710125
Atomization energy at 298.15 K (kcal/mol): -1332.713026835
Atomization enthalpy at 298.15 K (kcal/mol): -1339.231590327
Atomization free energy at 298.15 K (kcal/mol): -1245.2633725951