Molecule SMILES: CCC(O)(COC)C#C
Rotational constants A, B, C (GHz): 2.12391, 1.0865, 0.96531
Dipole moment mu (Debye): 0.4288
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1408.5963
Zero-point vibrational energy (Hartree): 0.177734
Internal energy at 0 K (Hartree): -424.178913
Internal energy at 298.15 K (Hartree): -424.167555
Enthalpy at 298.15 K (Hartree): -424.166611
Free energy at 298.15 K (Hartree): -424.215369
Heat capacity at 298.15 K (cal/mol K): 40.385
Atomization energy at 0 K (kcal/mol): -1957.2476341751
Atomization energy at 298.15 K (kcal/mol): -1968.78438714
Atomization enthalpy at 298.15 K (kcal/mol): -1980.639287168
Atomization free energy at 298.15 K (kcal/mol): -1817.242218658