Molecule SMILES: COC(CC=O)CC#C
Rotational constants A, B, C (GHz): 3.03335, 0.83024, 0.70642
Dipole moment mu (Debye): 2.6648
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1585.5138
Zero-point vibrational energy (Hartree): 0.154345
Internal energy at 0 K (Hartree): -422.988137
Internal energy at 298.15 K (Hartree): -422.977299
Enthalpy at 298.15 K (Hartree): -422.976355
Free energy at 298.15 K (Hartree): -423.025926
Heat capacity at 298.15 K (cal/mol K): 36.959
Atomization energy at 0 K (kcal/mol): -1837.8765971051
Atomization energy at 298.15 K (kcal/mol): -1847.9625492621
Atomization enthalpy at 298.15 K (kcal/mol): -1858.63145728
Atomization free energy at 298.15 K (kcal/mol): -1712.0786128571