Molecule SMILES: CCCOC(C#C)C#C
Rotational constants A, B, C (GHz): 2.69485, 0.82653, 0.65831
Dipole moment mu (Debye): 1.1113
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1720.5676
Zero-point vibrational energy (Hartree): 0.154519
Internal energy at 0 K (Hartree): -385.803678
Internal energy at 298.15 K (Hartree): -385.792973
Enthalpy at 298.15 K (Hartree): -385.792028
Free energy at 298.15 K (Hartree): -385.840283
Heat capacity at 298.15 K (cal/mol K): 37.855
Atomization energy at 0 K (kcal/mol): -1858.802767237
Atomization energy at 298.15 K (kcal/mol): -1868.9728056
Atomization enthalpy at 298.15 K (kcal/mol): -1879.641086109
Atomization free energy at 298.15 K (kcal/mol): -1732.517836005