Molecule SMILES: CC(C)(C#N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.78191, 1.24488, 1.05858
Dipole moment mu (Debye): 6.1207
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1163.2256
Zero-point vibrational energy (Hartree): 0.120289
Internal energy at 0 K (Hartree): -400.741511
Internal energy at 298.15 K (Hartree): -400.731558
Enthalpy at 298.15 K (Hartree): -400.730613
Free energy at 298.15 K (Hartree): -400.776525
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -1671.530863804
Atomization energy at 298.15 K (kcal/mol): -1679.5065031941
Atomization enthalpy at 298.15 K (kcal/mol): -1688.395795688
Atomization free energy at 298.15 K (kcal/mol): -1563.995901492