Molecule SMILES: CC#CC1C(O)C1C=O
Rotational constants A, B, C (GHz): 2.23496, 1.0349, 0.85326
Dipole moment mu (Debye): 4.0681
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1419.8309
Zero-point vibrational energy (Hartree): 0.13246
Internal energy at 0 K (Hartree): -421.793278
Internal energy at 298.15 K (Hartree): -421.783199
Enthalpy at 298.15 K (Hartree): -421.782255
Free energy at 298.15 K (Hartree): -421.829623
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -1715.9434407881
Atomization energy at 298.15 K (kcal/mol): -1724.7285667881
Atomization enthalpy at 298.15 K (kcal/mol): -1734.2114827961
Atomization free energy at 298.15 K (kcal/mol): -1602.6102953161