Molecule SMILES: CC1(CO)CC1C#C
Rotational constants A, B, C (GHz): 4.77627, 1.18926, 1.10639
Dipole moment mu (Debye): 1.5917
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1110.3652
Zero-point vibrational energy (Hartree): 0.151084
Internal energy at 0 K (Hartree): -347.756505
Internal energy at 298.15 K (Hartree): -347.747325
Enthalpy at 298.15 K (Hartree): -347.746381
Free energy at 298.15 K (Hartree): -347.789891
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1733.049336128
Atomization energy at 298.15 K (kcal/mol): -1743.287145463
Atomization enthalpy at 298.15 K (kcal/mol): -1753.363684985
Atomization free energy at 298.15 K (kcal/mol): -1613.87157183