Molecule SMILES: C#CCC1(COC1)C#C
Rotational constants A, B, C (GHz): 2.18848, 1.4089, 1.03488
Dipole moment mu (Debye): 1.1827
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1187.6708
Zero-point vibrational energy (Hartree): 0.132963
Internal energy at 0 K (Hartree): -384.593857
Internal energy at 298.15 K (Hartree): -384.584645
Enthalpy at 298.15 K (Hartree): -384.583701
Free energy at 298.15 K (Hartree): -384.628075
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1727.4808212621
Atomization energy at 298.15 K (kcal/mol): -1736.8106250741
Atomization enthalpy at 298.15 K (kcal/mol): -1746.293541082
Atomization free energy at 298.15 K (kcal/mol): -1613.0689878191