Molecule SMILES: CC#CCCOCC=O
Rotational constants A, B, C (GHz): 11.30627, 0.40867, 0.39833
Dipole moment mu (Debye): 3.0354
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 2630.2359
Zero-point vibrational energy (Hartree): 0.154498
Internal energy at 0 K (Hartree): -423.000015
Internal energy at 298.15 K (Hartree): -422.988679
Enthalpy at 298.15 K (Hartree): -422.987735
Free energy at 298.15 K (Hartree): -423.040469
Heat capacity at 298.15 K (cal/mol K): 36.343
Atomization energy at 0 K (kcal/mol): -1845.3301490071
Atomization energy at 298.15 K (kcal/mol): -1855.1036016821
Atomization enthalpy at 298.15 K (kcal/mol): -1865.7725097
Atomization free energy at 298.15 K (kcal/mol): -1721.204476244