Molecule SMILES: CCOCCC#CC#C
Rotational constants A, B, C (GHz): 10.925, 0.42161, 0.41011
Dipole moment mu (Debye): 1.3916
Isotropic polarizability alpha (Bohr^3): 96.12
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 2585.3692
Zero-point vibrational energy (Hartree): 0.155843
Internal energy at 0 K (Hartree): -385.834129
Internal energy at 298.15 K (Hartree): -385.823446
Enthalpy at 298.15 K (Hartree): -385.822502
Free energy at 298.15 K (Hartree): -385.871101
Heat capacity at 298.15 K (cal/mol K): 36.979
Atomization energy at 0 K (kcal/mol): -1877.9110437961
Atomization energy at 298.15 K (kcal/mol): -1888.094887357
Atomization enthalpy at 298.15 K (kcal/mol): -1898.763795375
Atomization free energy at 298.15 K (kcal/mol): -1751.856408367