Molecule SMILES: CC1(CN1)C(=O)CC#C
Rotational constants A, B, C (GHz): 3.50975, 1.00689, 0.84768
Dipole moment mu (Debye): 3.1587
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1371.1804
Zero-point vibrational energy (Hartree): 0.144428
Internal energy at 0 K (Hartree): -401.906204
Internal energy at 298.15 K (Hartree): -401.896477
Enthalpy at 298.15 K (Hartree): -401.895533
Free energy at 298.15 K (Hartree): -401.941513
Heat capacity at 298.15 K (cal/mol K): 35.355
Atomization energy at 0 K (kcal/mol): -1774.534583627
Atomization energy at 298.15 K (kcal/mol): -1784.4291455391
Atomization enthalpy at 298.15 K (kcal/mol): -1794.505057552
Atomization free energy at 298.15 K (kcal/mol): -1653.813774698