Molecule SMILES: C#CCCOCCC#N
Rotational constants A, B, C (GHz): 11.39884, 0.45265, 0.44014
Dipole moment mu (Debye): 3.2916
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 2329.609
Zero-point vibrational energy (Hartree): 0.144964
Internal energy at 0 K (Hartree): -401.921963
Internal energy at 298.15 K (Hartree): -401.911642
Enthalpy at 298.15 K (Hartree): -401.910698
Free energy at 298.15 K (Hartree): -401.958886
Heat capacity at 298.15 K (cal/mol K): 35.058
Atomization energy at 0 K (kcal/mol): -1784.4234979581
Atomization energy at 298.15 K (kcal/mol): -1793.945319524
Atomization enthalpy at 298.15 K (kcal/mol): -1804.021231537
Atomization free energy at 298.15 K (kcal/mol): -1664.715488555