Molecule SMILES: COC(C)(C=O)C#C
Rotational constants A, B, C (GHz): 2.41822, 1.86203, 1.41325
Dipole moment mu (Debye): 1.3229
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 955.344
Zero-point vibrational energy (Hartree): 0.125317
Internal energy at 0 K (Hartree): -383.695207
Internal energy at 298.15 K (Hartree): -383.685703
Enthalpy at 298.15 K (Hartree): -383.684759
Free energy at 298.15 K (Hartree): -383.729458
Heat capacity at 298.15 K (cal/mol K): 33.127
Atomization energy at 0 K (kcal/mol): -1558.251056597
Atomization energy at 298.15 K (kcal/mol): -1566.5078200191
Atomization enthalpy at 298.15 K (kcal/mol): -1575.398367531
Atomization free energy at 298.15 K (kcal/mol): -1452.7310256841