Molecule SMILES: c1conc1C#CCO
Rotational constants A, B, C (GHz): 7.15847, 0.64819, 0.59658
Dipole moment mu (Debye): 4.3415
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1748.1163
Zero-point vibrational energy (Hartree): 0.100344
Internal energy at 0 K (Hartree): -436.636142
Internal energy at 298.15 K (Hartree): -436.627718
Enthalpy at 298.15 K (Hartree): -436.626774
Free energy at 298.15 K (Hartree): -436.671595
Heat capacity at 298.15 K (cal/mol K): 28.925
Atomization energy at 0 K (kcal/mol): -1469.0776351341
Atomization energy at 298.15 K (kcal/mol): -1476.2350027881
Atomization enthalpy at 298.15 K (kcal/mol): -1483.938930781
Atomization free energy at 298.15 K (kcal/mol): -1374.9330873731