Molecule SMILES: CC(O)C1CC1(O)C#C
Rotational constants A, B, C (GHz): 2.99655, 1.01716, 0.95945
Dipole moment mu (Debye): 2.6003
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1330.2074
Zero-point vibrational energy (Hartree): 0.155688
Internal energy at 0 K (Hartree): -422.974452
Internal energy at 298.15 K (Hartree): -422.96443
Enthalpy at 298.15 K (Hartree): -422.963486
Free energy at 298.15 K (Hartree): -423.009081
Heat capacity at 298.15 K (cal/mol K): 37.759
Atomization energy at 0 K (kcal/mol): -1829.2891364401
Atomization energy at 298.15 K (kcal/mol): -1839.887135941
Atomization enthalpy at 298.15 K (kcal/mol): -1850.556043959
Atomization free energy at 298.15 K (kcal/mol): -1701.508223752