Molecule SMILES: CC#CC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.59836, 1.02954, 0.8392
Dipole moment mu (Debye): 3.6799
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1412.8089
Zero-point vibrational energy (Hartree): 0.132936
Internal energy at 0 K (Hartree): -421.783926
Internal energy at 298.15 K (Hartree): -421.774088
Enthalpy at 298.15 K (Hartree): -421.773143
Free energy at 298.15 K (Hartree): -421.822114
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1710.0749766201
Atomization energy at 298.15 K (kcal/mol): -1719.0113322891
Atomization enthalpy at 298.15 K (kcal/mol): -1728.493620788
Atomization free energy at 298.15 K (kcal/mol): -1597.8983302351