Molecule SMILES: CC(CC(=O)C#C)C#N
Rotational constants A, B, C (GHz): 3.44541, 0.83571, 0.73391
Dipole moment mu (Debye): 3.8355
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1500.5352
Zero-point vibrational energy (Hartree): 0.121091
Internal energy at 0 K (Hartree): -400.746848
Internal energy at 298.15 K (Hartree): -400.737071
Enthalpy at 298.15 K (Hartree): -400.736127
Free energy at 298.15 K (Hartree): -400.782446
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1674.8798793371
Atomization energy at 298.15 K (kcal/mol): -1682.9659603111
Atomization enthalpy at 298.15 K (kcal/mol): -1691.855880314
Atomization free energy at 298.15 K (kcal/mol): -1567.711382281