Molecule SMILES: COCCCOCC#N
Rotational constants A, B, C (GHz): 10.30944, 0.41862, 0.40742
Dipole moment mu (Debye): 5.4081
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 2574.7489
Zero-point vibrational energy (Hartree): 0.168154
Internal energy at 0 K (Hartree): -440.269
Internal energy at 298.15 K (Hartree): -440.258098
Enthalpy at 298.15 K (Hartree): -440.257154
Free energy at 298.15 K (Hartree): -440.306946
Heat capacity at 298.15 K (cal/mol K): 35.931
Atomization energy at 0 K (kcal/mol): -1865.1738661141
Atomization energy at 298.15 K (kcal/mol): -1876.1075829301
Atomization enthalpy at 298.15 K (kcal/mol): -1887.369486953
Atomization free energy at 298.15 K (kcal/mol): -1732.480812974