Molecule SMILES: C#CCO
Rotational constants A, B, C (GHz): 35.11615, 4.66117, 4.22354
Dipole moment mu (Debye): 1.7211
Isotropic polarizability alpha (Bohr^3): 33.1
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 300.0993
Zero-point vibrational energy (Hartree): 0.060632
Internal energy at 0 K (Hartree): -191.810916
Internal energy at 298.15 K (Hartree): -191.806025
Enthalpy at 298.15 K (Hartree): -191.805081
Free energy at 298.15 K (Hartree): -191.837634
Heat capacity at 298.15 K (cal/mol K): 15.855
Atomization energy at 0 K (kcal/mol): -756.103791861
Atomization energy at 298.15 K (kcal/mol): -760.144949821
Atomization enthalpy at 298.15 K (kcal/mol): -764.294039329
Atomization free energy at 298.15 K (kcal/mol): -709.363156487