Molecule SMILES: CC#CC#CC1OC1C
Rotational constants A, B, C (GHz): 5.41609, 0.54646, 0.51536
Dipole moment mu (Debye): 2.2272
Isotropic polarizability alpha (Bohr^3): 99.64
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 2134.9637
Zero-point vibrational energy (Hartree): 0.132811
Internal energy at 0 K (Hartree): -384.632059
Internal energy at 298.15 K (Hartree): -384.621923
Enthalpy at 298.15 K (Hartree): -384.620979
Free energy at 298.15 K (Hartree): -384.669754
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -1751.4529200801
Atomization energy at 298.15 K (kcal/mol): -1760.2029055761
Atomization enthalpy at 298.15 K (kcal/mol): -1769.685821584
Atomization free energy at 298.15 K (kcal/mol): -1639.2229354301