Molecule SMILES: CC1CC(O1)C(O)C#C
Rotational constants A, B, C (GHz): 3.33804, 0.98391, 0.80226
Dipole moment mu (Debye): 1.1684
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1437.1437
Zero-point vibrational energy (Hartree): 0.156316
Internal energy at 0 K (Hartree): -422.970903
Internal energy at 298.15 K (Hartree): -422.961068
Enthalpy at 298.15 K (Hartree): -422.960124
Free energy at 298.15 K (Hartree): -423.00617
Heat capacity at 298.15 K (cal/mol K): 35.784
Atomization energy at 0 K (kcal/mol): -1827.0621069991
Atomization energy at 298.15 K (kcal/mol): -1837.777450683
Atomization enthalpy at 298.15 K (kcal/mol): -1848.4463587011
Atomization free energy at 298.15 K (kcal/mol): -1699.681545053