Molecule SMILES: OCC1C(C=O)C1C#C
Rotational constants A, B, C (GHz): 2.09637, 1.23771, 0.95735
Dipole moment mu (Debye): 2.3688
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1262.9306
Zero-point vibrational energy (Hartree): 0.133298
Internal energy at 0 K (Hartree): -421.779575
Internal energy at 298.15 K (Hartree): -421.770116
Enthalpy at 298.15 K (Hartree): -421.769172
Free energy at 298.15 K (Hartree): -421.814418
Heat capacity at 298.15 K (cal/mol K): 34.114
Atomization energy at 0 K (kcal/mol): -1707.3446849611
Atomization energy at 298.15 K (kcal/mol): -1716.5188665411
Atomization enthalpy at 298.15 K (kcal/mol): -1726.001782549
Atomization free energy at 298.15 K (kcal/mol): -1593.069020971