Molecule SMILES: C#CCCO
Rotational constants A, B, C (GHz): 26.63096, 2.28907, 2.16465
Dipole moment mu (Debye): 1.3892
Isotropic polarizability alpha (Bohr^3): 44.05
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 542.7424
Zero-point vibrational energy (Hartree): 0.089329
Internal energy at 0 K (Hartree): -231.10631
Internal energy at 298.15 K (Hartree): -231.100171
Enthalpy at 298.15 K (Hartree): -231.099227
Free energy at 298.15 K (Hartree): -231.135302
Heat capacity at 298.15 K (cal/mol K): 20.716
Atomization energy at 0 K (kcal/mol): -1037.275514545
Atomization energy at 298.15 K (kcal/mol): -1043.199827014
Atomization enthalpy at 298.15 K (kcal/mol): -1049.127277028
Atomization free energy at 298.15 K (kcal/mol): -969.46375446