Molecule SMILES: CC(C#N)C(=O)CC#C
Rotational constants A, B, C (GHz): 1.97818, 1.33082, 1.00745
Dipole moment mu (Debye): 2.6174
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1234.763
Zero-point vibrational energy (Hartree): 0.12071
Internal energy at 0 K (Hartree): -400.74636
Internal energy at 298.15 K (Hartree): -400.736466
Enthalpy at 298.15 K (Hartree): -400.735522
Free energy at 298.15 K (Hartree): -400.782556
Heat capacity at 298.15 K (cal/mol K): 34.385
Atomization energy at 0 K (kcal/mol): -1674.573654945
Atomization energy at 298.15 K (kcal/mol): -1682.5863173661
Atomization enthalpy at 298.15 K (kcal/mol): -1691.476237369
Atomization free energy at 298.15 K (kcal/mol): -1567.780408271