Molecule SMILES: CC#CCC1C(O)C1O
Rotational constants A, B, C (GHz): 3.75818, 0.73545, 0.68733
Dipole moment mu (Debye): 2.183
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1695.966
Zero-point vibrational energy (Hartree): 0.156533
Internal energy at 0 K (Hartree): -422.972616
Internal energy at 298.15 K (Hartree): -422.962158
Enthalpy at 298.15 K (Hartree): -422.961213
Free energy at 298.15 K (Hartree): -423.010741
Heat capacity at 298.15 K (cal/mol K): 36.575
Atomization energy at 0 K (kcal/mol): -1828.1370299161
Atomization energy at 298.15 K (kcal/mol): -1838.4614354931
Atomization enthalpy at 298.15 K (kcal/mol): -1849.129716002
Atomization free energy at 298.15 K (kcal/mol): -1702.5498886921