Molecule SMILES: CC(=O)CC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.32815, 1.2681, 1.05849
Dipole moment mu (Debye): 2.455
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1200.8243
Zero-point vibrational energy (Hartree): 0.131461
Internal energy at 0 K (Hartree): -421.786204
Internal energy at 298.15 K (Hartree): -421.776533
Enthalpy at 298.15 K (Hartree): -421.775589
Free energy at 298.15 K (Hartree): -421.821653
Heat capacity at 298.15 K (cal/mol K): 34.555
Atomization energy at 0 K (kcal/mol): -1711.5044421221
Atomization energy at 298.15 K (kcal/mol): -1720.545591794
Atomization enthalpy at 298.15 K (kcal/mol): -1730.0285078021
Atomization free energy at 298.15 K (kcal/mol): -1597.6090485861