Molecule SMILES: CC#CC1CC(O)CO1
Rotational constants A, B, C (GHz): 2.58369, 1.06993, 0.93256
Dipole moment mu (Debye): 1.3089
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1365.5197
Zero-point vibrational energy (Hartree): 0.158137
Internal energy at 0 K (Hartree): -422.999197
Internal energy at 298.15 K (Hartree): -422.9894
Enthalpy at 298.15 K (Hartree): -422.988456
Free energy at 298.15 K (Hartree): -423.03602
Heat capacity at 298.15 K (cal/mol K): 34.229
Atomization energy at 0 K (kcal/mol): -1844.8168466451
Atomization energy at 298.15 K (kcal/mol): -1855.5560356711
Atomization enthalpy at 298.15 K (kcal/mol): -1866.224943689
Atomization free energy at 298.15 K (kcal/mol): -1718.4126887031