Molecule SMILES: CC(C#N)C(CO)C#C
Rotational constants A, B, C (GHz): 2.23797, 1.21477, 0.83072
Dipole moment mu (Debye): 2.9857
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1356.2051
Zero-point vibrational energy (Hartree): 0.145127
Internal energy at 0 K (Hartree): -401.924789
Internal energy at 298.15 K (Hartree): -401.914606
Enthalpy at 298.15 K (Hartree): -401.913662
Free energy at 298.15 K (Hartree): -401.960207
Heat capacity at 298.15 K (cal/mol K): 36.44
Atomization energy at 0 K (kcal/mol): -1786.196838392
Atomization energy at 298.15 K (kcal/mol): -1795.8052562001
Atomization enthalpy at 298.15 K (kcal/mol): -1805.881168213
Atomization free energy at 298.15 K (kcal/mol): -1665.5444279441