Molecule SMILES: C1C=C(C(=O)O1)CC#N
Rotational constants A, B, C (GHz): 3.44981, 1.12649, 0.85819
Dipole moment mu (Debye): 2.3667
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1237.4475
Zero-point vibrational energy (Hartree): 0.101472
Internal energy at 0 K (Hartree): -436.750417
Internal energy at 298.15 K (Hartree): -436.742624
Enthalpy at 298.15 K (Hartree): -436.74168
Free energy at 298.15 K (Hartree): -436.783788
Heat capacity at 298.15 K (cal/mol K): 27.667
Atomization energy at 0 K (kcal/mol): -1540.7862261091
Atomization energy at 298.15 K (kcal/mol): -1548.339551942
Atomization enthalpy at 298.15 K (kcal/mol): -1556.043479935
Atomization free energy at 298.15 K (kcal/mol): -1445.33520461