Molecule SMILES: OCC(CC=O)CC#C
Rotational constants A, B, C (GHz): 3.45075, 0.83539, 0.71074
Dipole moment mu (Debye): 2.5973
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1549.2387
Zero-point vibrational energy (Hartree): 0.155584
Internal energy at 0 K (Hartree): -422.996746
Internal energy at 298.15 K (Hartree): -422.986309
Enthalpy at 298.15 K (Hartree): -422.985365
Free energy at 298.15 K (Hartree): -423.03306
Heat capacity at 298.15 K (cal/mol K): 36.786
Atomization energy at 0 K (kcal/mol): -1843.278822086
Atomization energy at 298.15 K (kcal/mol): -1853.616405352
Atomization enthalpy at 298.15 K (kcal/mol): -1864.28531337
Atomization free energy at 298.15 K (kcal/mol): -1716.5552620631