Molecule SMILES: CCOCCC#CC#N
Rotational constants A, B, C (GHz): 11.05678, 0.41911, 0.40792
Dipole moment mu (Debye): 5.2217
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 2550.4903
Zero-point vibrational energy (Hartree): 0.145676
Internal energy at 0 K (Hartree): -401.934821
Internal energy at 298.15 K (Hartree): -401.924527
Enthalpy at 298.15 K (Hartree): -401.923582
Free energy at 298.15 K (Hartree): -401.971667
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -1792.4920086801
Atomization energy at 298.15 K (kcal/mol): -1802.0307729891
Atomization enthalpy at 298.15 K (kcal/mol): -1812.106057493
Atomization free energy at 298.15 K (kcal/mol): -1672.7356810841