Molecule SMILES: N#CCNCC1CCO1
Rotational constants A, B, C (GHz): 5.50214, 0.63268, 0.59357
Dipole moment mu (Debye): 5.7334
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1829.5948
Zero-point vibrational energy (Hartree): 0.159637
Internal energy at 0 K (Hartree): -419.184138
Internal energy at 298.15 K (Hartree): -419.174788
Enthalpy at 298.15 K (Hartree): -419.173844
Free energy at 298.15 K (Hartree): -419.219938
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1799.993878775
Atomization energy at 298.15 K (kcal/mol): -1811.012936815
Atomization enthalpy at 298.15 K (kcal/mol): -1821.681844833
Atomization free energy at 298.15 K (kcal/mol): -1672.58758896