Molecule SMILES: CC(CCO)C#CC#C
Rotational constants A, B, C (GHz): 3.76435, 0.57748, 0.51383
Dipole moment mu (Debye): 2.3691
Isotropic polarizability alpha (Bohr^3): 95.21
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 2080.5655
Zero-point vibrational energy (Hartree): 0.155918
Internal energy at 0 K (Hartree): -385.834694
Internal energy at 298.15 K (Hartree): -385.823906
Enthalpy at 298.15 K (Hartree): -385.822962
Free energy at 298.15 K (Hartree): -385.871306
Heat capacity at 298.15 K (cal/mol K): 38.167
Atomization energy at 0 K (kcal/mol): -1878.2655863811
Atomization energy at 298.15 K (kcal/mol): -1888.3835414971
Atomization enthalpy at 298.15 K (kcal/mol): -1899.052449515
Atomization free energy at 298.15 K (kcal/mol): -1751.985047712