Molecule SMILES: N#CCNC1CCOC1
Rotational constants A, B, C (GHz): 4.68147, 0.73757, 0.69835
Dipole moment mu (Debye): 3.4191
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1598.8549
Zero-point vibrational energy (Hartree): 0.160917
Internal energy at 0 K (Hartree): -419.205317
Internal energy at 298.15 K (Hartree): -419.19643
Enthalpy at 298.15 K (Hartree): -419.195485
Free energy at 298.15 K (Hartree): -419.240905
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1813.283891886
Atomization energy at 298.15 K (kcal/mol): -1824.5934865931
Atomization enthalpy at 298.15 K (kcal/mol): -1835.261767102
Atomization free energy at 298.15 K (kcal/mol): -1685.744570163