Molecule SMILES: CC(C)(O)C(C#C)C#N
Rotational constants A, B, C (GHz): 1.83037, 1.63257, 1.07635
Dipole moment mu (Debye): 4.6341
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1178.3146
Zero-point vibrational energy (Hartree): 0.143112
Internal energy at 0 K (Hartree): -401.929183
Internal energy at 298.15 K (Hartree): -401.918702
Enthalpy at 298.15 K (Hartree): -401.917758
Free energy at 298.15 K (Hartree): -401.964118
Heat capacity at 298.15 K (cal/mol K): 38.189
Atomization energy at 0 K (kcal/mol): -1788.9541129381
Atomization energy at 298.15 K (kcal/mol): -1798.375533064
Atomization enthalpy at 298.15 K (kcal/mol): -1808.451445077
Atomization free energy at 298.15 K (kcal/mol): -1667.998615643