Molecule SMILES: C#CCOCCCC#N
Rotational constants A, B, C (GHz): 8.25207, 0.46052, 0.44096
Dipole moment mu (Debye): 4.5481
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 2324.1193
Zero-point vibrational energy (Hartree): 0.144703
Internal energy at 0 K (Hartree): -401.915163
Internal energy at 298.15 K (Hartree): -401.904831
Enthalpy at 298.15 K (Hartree): -401.903887
Free energy at 298.15 K (Hartree): -401.952088
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1780.1564367581
Atomization energy at 298.15 K (kcal/mol): -1789.671355725
Atomization enthalpy at 298.15 K (kcal/mol): -1799.747267738
Atomization free energy at 298.15 K (kcal/mol): -1660.449682373