Molecule SMILES: CC1(COCO1)C#C
Rotational constants A, B, C (GHz): 3.48479, 1.69599, 1.56316
Dipole moment mu (Debye): 1.0297
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 885.6754
Zero-point vibrational energy (Hartree): 0.129184
Internal energy at 0 K (Hartree): -383.702932
Internal energy at 298.15 K (Hartree): -383.69503
Enthalpy at 298.15 K (Hartree): -383.694086
Free energy at 298.15 K (Hartree): -383.735343
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1563.098563622
Atomization energy at 298.15 K (kcal/mol): -1572.360596462
Atomization enthalpy at 298.15 K (kcal/mol): -1581.2511439741
Atomization free energy at 298.15 K (kcal/mol): -1456.423916149