Molecule SMILES: CC#CC(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.42685, 0.95379, 0.8492
Dipole moment mu (Debye): 3.6147
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1470.7525
Zero-point vibrational energy (Hartree): 0.144554
Internal energy at 0 K (Hartree): -401.936691
Internal energy at 298.15 K (Hartree): -401.925875
Enthalpy at 298.15 K (Hartree): -401.924931
Free energy at 298.15 K (Hartree): -401.97383
Heat capacity at 298.15 K (cal/mol K): 37.256
Atomization energy at 0 K (kcal/mol): -1793.6654505101
Atomization energy at 298.15 K (kcal/mol): -1802.8766551211
Atomization enthalpy at 298.15 K (kcal/mol): -1812.952567134
Atomization free energy at 298.15 K (kcal/mol): -1674.0929830511