Molecule SMILES: CC(CC#N)C#CC=O
Rotational constants A, B, C (GHz): 4.68169, 0.60008, 0.549
Dipole moment mu (Debye): 2.347
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1891.8002
Zero-point vibrational energy (Hartree): 0.121696
Internal energy at 0 K (Hartree): -400.745348
Internal energy at 298.15 K (Hartree): -400.73531
Enthalpy at 298.15 K (Hartree): -400.734366
Free energy at 298.15 K (Hartree): -400.782325
Heat capacity at 298.15 K (cal/mol K): 33.43
Atomization energy at 0 K (kcal/mol): -1673.938615837
Atomization energy at 298.15 K (kcal/mol): -1681.8609169621
Atomization enthalpy at 298.15 K (kcal/mol): -1690.750836965
Atomization free energy at 298.15 K (kcal/mol): -1567.6354536921