Molecule SMILES: N#CCNC1CC=CC1
Rotational constants A, B, C (GHz): 4.2964, 0.78209, 0.75269
Dipole moment mu (Debye): 4.3946
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1533.6494
Zero-point vibrational energy (Hartree): 0.160646
Internal energy at 0 K (Hartree): -382.080896
Internal energy at 298.15 K (Hartree): -382.07221
Enthalpy at 298.15 K (Hartree): -382.071266
Free energy at 298.15 K (Hartree): -382.115339
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -1871.88444736
Atomization energy at 298.15 K (kcal/mol): -1883.320798885
Atomization enthalpy at 298.15 K (kcal/mol): -1893.989706903
Atomization free energy at 298.15 K (kcal/mol): -1743.882651504