Molecule SMILES: OCC#CC1CC1CO
Rotational constants A, B, C (GHz): 2.65898, 0.80679, 0.67991
Dipole moment mu (Debye): 2.3176
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1674.5613
Zero-point vibrational energy (Hartree): 0.157869
Internal energy at 0 K (Hartree): -422.971738
Internal energy at 298.15 K (Hartree): -422.961588
Enthalpy at 298.15 K (Hartree): -422.960644
Free energy at 298.15 K (Hartree): -423.008616
Heat capacity at 298.15 K (cal/mol K): 35.818
Atomization energy at 0 K (kcal/mol): -1827.5860770141
Atomization energy at 298.15 K (kcal/mol): -1838.103755363
Atomization enthalpy at 298.15 K (kcal/mol): -1848.772663381
Atomization free energy at 298.15 K (kcal/mol): -1701.216432067