Molecule SMILES: C#CC1(CCOC1)C#C
Rotational constants A, B, C (GHz): 2.25816, 1.52337, 1.17557
Dipole moment mu (Debye): 1.2202
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1106.2963
Zero-point vibrational energy (Hartree): 0.134125
Internal energy at 0 K (Hartree): -384.616559
Internal energy at 298.15 K (Hartree): -384.607591
Enthalpy at 298.15 K (Hartree): -384.606646
Free energy at 298.15 K (Hartree): -384.6504
Heat capacity at 298.15 K (cal/mol K): 33.292
Atomization energy at 0 K (kcal/mol): -1741.72653058
Atomization energy at 298.15 K (kcal/mol): -1751.2094465881
Atomization enthalpy at 298.15 K (kcal/mol): -1760.691735087
Atomization free energy at 298.15 K (kcal/mol): -1627.078126244