Molecule SMILES: CC1(CC#C)COC1=O
Rotational constants A, B, C (GHz): 2.66059, 1.27768, 1.11071
Dipole moment mu (Debye): 3.9467
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1150.5947
Zero-point vibrational energy (Hartree): 0.133724
Internal energy at 0 K (Hartree): -421.819905
Internal energy at 298.15 K (Hartree): -421.810788
Enthalpy at 298.15 K (Hartree): -421.809844
Free energy at 298.15 K (Hartree): -421.853975
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1732.6521229311
Atomization energy at 298.15 K (kcal/mol): -1742.0409125891
Atomization enthalpy at 298.15 K (kcal/mol): -1751.523828597
Atomization free energy at 298.15 K (kcal/mol): -1617.8913944841