Molecule SMILES: CCC#CC(O)CC
Rotational constants A, B, C (GHz): 5.47875, 0.73023, 0.68418
Dipole moment mu (Debye): 1.8275
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1730.1223
Zero-point vibrational energy (Hartree): 0.174442
Internal energy at 0 K (Hartree): -348.985787
Internal energy at 298.15 K (Hartree): -348.975356
Enthalpy at 298.15 K (Hartree): -348.974412
Free energy at 298.15 K (Hartree): -349.023389
Heat capacity at 298.15 K (cal/mol K): 35.993
Atomization energy at 0 K (kcal/mol): -1876.5832347521
Atomization energy at 298.15 K (kcal/mol): -1887.813135816
Atomization enthalpy at 298.15 K (kcal/mol): -1899.075667348
Atomization free energy at 298.15 K (kcal/mol): -1746.6800866261