Molecule SMILES: CC(C)(CO)C#CC#N
Rotational constants A, B, C (GHz): 3.67954, 0.70625, 0.68294
Dipole moment mu (Debye): 5.0695
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1669.0886
Zero-point vibrational energy (Hartree): 0.145003
Internal energy at 0 K (Hartree): -401.9398
Internal energy at 298.15 K (Hartree): -401.92933
Enthalpy at 298.15 K (Hartree): -401.928386
Free energy at 298.15 K (Hartree): -401.975417
Heat capacity at 298.15 K (cal/mol K): 36.98
Atomization energy at 0 K (kcal/mol): -1795.6163759911
Atomization energy at 298.15 K (kcal/mol): -1805.044698716
Atomization enthalpy at 298.15 K (kcal/mol): -1815.120610729
Atomization free energy at 298.15 K (kcal/mol): -1675.088839834