Molecule SMILES: CCC(OC)C#CC
Rotational constants A, B, C (GHz): 2.89584, 1.12538, 0.84674
Dipole moment mu (Debye): 1.3409
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1418.2286
Zero-point vibrational energy (Hartree): 0.173723
Internal energy at 0 K (Hartree): -348.977223
Internal energy at 298.15 K (Hartree): -348.96663
Enthalpy at 298.15 K (Hartree): -348.965685
Free energy at 298.15 K (Hartree): -349.014078
Heat capacity at 298.15 K (cal/mol K): 35.726
Atomization energy at 0 K (kcal/mol): -1871.209247676
Atomization energy at 298.15 K (kcal/mol): -1882.337492282
Atomization enthalpy at 298.15 K (kcal/mol): -1893.599396305
Atomization free energy at 298.15 K (kcal/mol): -1740.837350327