Molecule SMILES: CC#CC1C2OC1C2=O
Rotational constants A, B, C (GHz): 6.74654, 0.78392, 0.76701
Dipole moment mu (Debye): 3.2068
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1475.5821
Zero-point vibrational energy (Hartree): 0.109954
Internal energy at 0 K (Hartree): -420.534653
Internal energy at 298.15 K (Hartree): -420.526035
Enthalpy at 298.15 K (Hartree): -420.525091
Free energy at 298.15 K (Hartree): -420.570031
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1553.9965455771
Atomization energy at 298.15 K (kcal/mol): -1561.921356738
Atomization enthalpy at 298.15 K (kcal/mol): -1570.218280736
Atomization free energy at 298.15 K (kcal/mol): -1453.427560674