Molecule SMILES: O=CC1(CN1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.15134, 1.26901, 0.98415
Dipole moment mu (Debye): 2.6404
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1140.1795
Zero-point vibrational energy (Hartree): 0.098234
Internal energy at 0 K (Hartree): -436.640328
Internal energy at 298.15 K (Hartree): -436.631589
Enthalpy at 298.15 K (Hartree): -436.630645
Free energy at 298.15 K (Hartree): -436.674407
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1471.7043878081
Atomization energy at 298.15 K (kcal/mol): -1478.6640901271
Atomization enthalpy at 298.15 K (kcal/mol): -1486.3680181201
Atomization free energy at 298.15 K (kcal/mol): -1376.697642681