Molecule SMILES: N#CC1OC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.93416, 1.39085, 1.25613
Dipole moment mu (Debye): 3.8434
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 985.8436
Zero-point vibrational energy (Hartree): 0.11272
Internal energy at 0 K (Hartree): -416.630435
Internal energy at 298.15 K (Hartree): -416.623563
Enthalpy at 298.15 K (Hartree): -416.622619
Free energy at 298.15 K (Hartree): -416.661646
Heat capacity at 298.15 K (cal/mol K): 27.184
Atomization energy at 0 K (kcal/mol): -1453.225502776
Atomization energy at 298.15 K (kcal/mol): -1462.245317142
Atomization enthalpy at 298.15 K (kcal/mol): -1470.54224114
Atomization free energy at 298.15 K (kcal/mol): -1349.681497704