Molecule SMILES: C1C(=CC(=O)CO1)C#N
Rotational constants A, B, C (GHz): 3.2538, 1.19869, 0.896
Dipole moment mu (Debye): 2.316
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.1049
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 1195.9699
Zero-point vibrational energy (Hartree): 0.101468
Internal energy at 0 K (Hartree): -436.716371
Internal energy at 298.15 K (Hartree): -436.708709
Enthalpy at 298.15 K (Hartree): -436.707765
Free energy at 298.15 K (Hartree): -436.749
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1519.4220546951
Atomization energy at 298.15 K (kcal/mol): -1527.057584207
Atomization enthalpy at 298.15 K (kcal/mol): -1534.7615122
Atomization free energy at 298.15 K (kcal/mol): -1423.5054215181