Molecule SMILES: C#CC1=CC(=O)COC1
Rotational constants A, B, C (GHz): 3.27119, 1.1934, 0.89416
Dipole moment mu (Debye): 3.4406
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1223.4309
Zero-point vibrational energy (Hartree): 0.111866
Internal energy at 0 K (Hartree): -420.615735
Internal energy at 298.15 K (Hartree): -420.607738
Enthalpy at 298.15 K (Hartree): -420.606794
Free energy at 298.15 K (Hartree): -420.648502
Heat capacity at 298.15 K (cal/mol K): 29.789
Atomization energy at 0 K (kcal/mol): -1604.876230315
Atomization energy at 298.15 K (kcal/mol): -1613.190724565
Atomization enthalpy at 298.15 K (kcal/mol): -1621.487648563
Atomization free energy at 298.15 K (kcal/mol): -1502.668819413