Molecule SMILES: CC1=C(C(=O)OC1)C#N
Rotational constants A, B, C (GHz): 2.08189, 1.82593, 0.98469
Dipole moment mu (Debye): 6.816
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1118.4808
Zero-point vibrational energy (Hartree): 0.100842
Internal energy at 0 K (Hartree): -436.757489
Internal energy at 298.15 K (Hartree): -436.749399
Enthalpy at 298.15 K (Hartree): -436.748455
Free energy at 298.15 K (Hartree): -436.7905
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1545.2239697571
Atomization energy at 298.15 K (kcal/mol): -1552.590925417
Atomization enthalpy at 298.15 K (kcal/mol): -1560.29485341
Atomization free energy at 298.15 K (kcal/mol): -1449.547045018