Molecule SMILES: CC1OC1(CC=O)C#C
Rotational constants A, B, C (GHz): 1.88412, 1.36899, 0.90153
Dipole moment mu (Debye): 3.6108
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1306.1879
Zero-point vibrational energy (Hartree): 0.131034
Internal energy at 0 K (Hartree): -421.779997
Internal energy at 298.15 K (Hartree): -421.770147
Enthalpy at 298.15 K (Hartree): -421.769202
Free energy at 298.15 K (Hartree): -421.815554
Heat capacity at 298.15 K (cal/mol K): 34.78
Atomization energy at 0 K (kcal/mol): -1707.6094937591
Atomization energy at 298.15 K (kcal/mol): -1716.5383193201
Atomization enthalpy at 298.15 K (kcal/mol): -1726.020607819
Atomization free energy at 298.15 K (kcal/mol): -1593.7818711951