Molecule SMILES: C#CC#CCOC1CC1
Rotational constants A, B, C (GHz): 3.41884, 0.77448, 0.65289
Dipole moment mu (Debye): 0.9412
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1668.3377
Zero-point vibrational energy (Hartree): 0.133202
Internal energy at 0 K (Hartree): -384.60217
Internal energy at 298.15 K (Hartree): -384.5928
Enthalpy at 298.15 K (Hartree): -384.591856
Free energy at 298.15 K (Hartree): -384.637559
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1732.6973035791
Atomization energy at 298.15 K (kcal/mol): -1741.9279609691
Atomization enthalpy at 298.15 K (kcal/mol): -1751.410876977
Atomization free energy at 298.15 K (kcal/mol): -1619.0202831751