Molecule SMILES: C#CCOC(C#C)C#C
Rotational constants A, B, C (GHz): 2.64375, 0.94801, 0.73012
Dipole moment mu (Debye): 1.3165
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1490.0412
Zero-point vibrational energy (Hartree): 0.106973
Internal energy at 0 K (Hartree): -383.352835
Internal energy at 298.15 K (Hartree): -383.342935
Enthalpy at 298.15 K (Hartree): -383.34199
Free energy at 298.15 K (Hartree): -383.388319
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -1576.5799669781
Atomization energy at 298.15 K (kcal/mol): -1583.70093911
Atomization enthalpy at 298.15 K (kcal/mol): -1591.997235599
Atomization free energy at 298.15 K (kcal/mol): -1476.333521701