Molecule SMILES: CC#CCO
Rotational constants A, B, C (GHz): 25.23558, 2.07322, 1.96278
Dipole moment mu (Debye): 1.2486
Isotropic polarizability alpha (Bohr^3): 46.92
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 613.8892
Zero-point vibrational energy (Hartree): 0.089036
Internal energy at 0 K (Hartree): -231.111403
Internal energy at 298.15 K (Hartree): -231.104707
Enthalpy at 298.15 K (Hartree): -231.103763
Free energy at 298.15 K (Hartree): -231.142502
Heat capacity at 298.15 K (cal/mol K): 20.884
Atomization energy at 0 K (kcal/mol): -1040.471417882
Atomization energy at 298.15 K (kcal/mol): -1046.046207838
Atomization enthalpy at 298.15 K (kcal/mol): -1051.973657852
Atomization free energy at 298.15 K (kcal/mol): -973.98181926