Molecule SMILES: C1C=C(C(=O)CO1)C#N
Rotational constants A, B, C (GHz): 2.98561, 1.40293, 0.97934
Dipole moment mu (Debye): 5.621
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1118.8365
Zero-point vibrational energy (Hartree): 0.101319
Internal energy at 0 K (Hartree): -436.715629
Internal energy at 298.15 K (Hartree): -436.707957
Enthalpy at 298.15 K (Hartree): -436.707013
Free energy at 298.15 K (Hartree): -436.748191
Heat capacity at 298.15 K (cal/mol K): 27.817
Atomization energy at 0 K (kcal/mol): -1518.9564430171
Atomization energy at 298.15 K (kcal/mol): -1526.5856974391
Atomization enthalpy at 298.15 K (kcal/mol): -1534.289625432
Atomization free energy at 298.15 K (kcal/mol): -1422.9977667371