Molecule SMILES: CC(CO)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.12273, 1.20907, 0.81009
Dipole moment mu (Debye): 3.0251
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1381.6881
Zero-point vibrational energy (Hartree): 0.144535
Internal energy at 0 K (Hartree): -401.919588
Internal energy at 298.15 K (Hartree): -401.909189
Enthalpy at 298.15 K (Hartree): -401.908245
Free energy at 298.15 K (Hartree): -401.955222
Heat capacity at 298.15 K (cal/mol K): 36.873
Atomization energy at 0 K (kcal/mol): -1782.933164083
Atomization energy at 298.15 K (kcal/mol): -1792.4060399471
Atomization enthalpy at 298.15 K (kcal/mol): -1802.48195196
Atomization free energy at 298.15 K (kcal/mol): -1662.416295579