Molecule SMILES: CC(O)C(C)(C#C)C#N
Rotational constants A, B, C (GHz): 1.77944, 1.6599, 1.11908
Dipole moment mu (Debye): 4.6862
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1166.9938
Zero-point vibrational energy (Hartree): 0.143499
Internal energy at 0 K (Hartree): -401.924366
Internal energy at 298.15 K (Hartree): -401.913778
Enthalpy at 298.15 K (Hartree): -401.912834
Free energy at 298.15 K (Hartree): -401.959398
Heat capacity at 298.15 K (cal/mol K): 38.224
Atomization energy at 0 K (kcal/mol): -1785.9314020851
Atomization energy at 298.15 K (kcal/mol): -1795.285678748
Atomization enthalpy at 298.15 K (kcal/mol): -1805.361590761
Atomization free energy at 298.15 K (kcal/mol): -1665.0367731631