Molecule SMILES: c1c(con1)C#CCO
Rotational constants A, B, C (GHz): 7.03919, 0.62048, 0.59412
Dipole moment mu (Debye): 3.8741
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1774.5935
Zero-point vibrational energy (Hartree): 0.10048
Internal energy at 0 K (Hartree): -436.638841
Internal energy at 298.15 K (Hartree): -436.630432
Enthalpy at 298.15 K (Hartree): -436.629488
Free energy at 298.15 K (Hartree): -436.673969
Heat capacity at 298.15 K (cal/mol K): 28.91
Atomization energy at 0 K (kcal/mol): -1470.7712819251
Atomization energy at 298.15 K (kcal/mol): -1477.9380622141
Atomization enthalpy at 298.15 K (kcal/mol): -1485.641990207
Atomization free energy at 298.15 K (kcal/mol): -1376.422793739