Molecule SMILES: CC#CC12COC1CO2
Rotational constants A, B, C (GHz): 3.6574, 0.98384, 0.88105
Dipole moment mu (Debye): 2.1025
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1367.3298
Zero-point vibrational energy (Hartree): 0.134351
Internal energy at 0 K (Hartree): -421.753503
Internal energy at 298.15 K (Hartree): -421.744724
Enthalpy at 298.15 K (Hartree): -421.74378
Free energy at 298.15 K (Hartree): -421.789101
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1690.9842703131
Atomization energy at 298.15 K (kcal/mol): -1700.5851580131
Atomization enthalpy at 298.15 K (kcal/mol): -1710.0680740211
Atomization free energy at 298.15 K (kcal/mol): -1577.1823756181