Molecule SMILES: CC#CC(O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.88234, 0.98153, 0.8355
Dipole moment mu (Debye): 1.7622
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1454.082
Zero-point vibrational energy (Hartree): 0.155874
Internal energy at 0 K (Hartree): -422.981606
Internal energy at 298.15 K (Hartree): -422.971244
Enthalpy at 298.15 K (Hartree): -422.9703
Free energy at 298.15 K (Hartree): -423.018359
Heat capacity at 298.15 K (cal/mol K): 36.682
Atomization energy at 0 K (kcal/mol): -1833.7783358261
Atomization energy at 298.15 K (kcal/mol): -1844.162982267
Atomization enthalpy at 298.15 K (kcal/mol): -1854.8318902851
Atomization free energy at 298.15 K (kcal/mol): -1707.330252254