Molecule SMILES: C#CC1=CCC(=O)OC1
Rotational constants A, B, C (GHz): 4.96952, 1.0061, 0.84826
Dipole moment mu (Debye): 3.8805
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1274.8344
Zero-point vibrational energy (Hartree): 0.111793
Internal energy at 0 K (Hartree): -420.637385
Internal energy at 298.15 K (Hartree): -420.629105
Enthalpy at 298.15 K (Hartree): -420.628161
Free energy at 298.15 K (Hartree): -420.671528
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1618.4618001651
Atomization energy at 298.15 K (kcal/mol): -1626.598709368
Atomization enthalpy at 298.15 K (kcal/mol): -1634.895633366
Atomization free energy at 298.15 K (kcal/mol): -1517.1178416471