Molecule SMILES: OCC(O)CC#C
Rotational constants A, B, C (GHz): 7.59045, 1.32755, 1.19194
Dipole moment mu (Debye): 2.0606
Isotropic polarizability alpha (Bohr^3): 59.11
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 957.6244
Zero-point vibrational energy (Hartree): 0.122878
Internal energy at 0 K (Hartree): -345.614442
Internal energy at 298.15 K (Hartree): -345.606301
Enthalpy at 298.15 K (Hartree): -345.605357
Free energy at 298.15 K (Hartree): -345.646736
Heat capacity at 298.15 K (cal/mol K): 29.243
Atomization energy at 0 K (kcal/mol): -1411.41834316
Atomization energy at 298.15 K (kcal/mol): -1419.641221096
Atomization enthalpy at 298.15 K (kcal/mol): -1427.939400112
Atomization free energy at 298.15 K (kcal/mol): -1313.797395539