Molecule SMILES: N#CC1CCNC1C#N
Rotational constants A, B, C (GHz): 2.22331, 1.58197, 1.11812
Dipole moment mu (Debye): 6.6011
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1092.4811
Zero-point vibrational energy (Hartree): 0.126565
Internal energy at 0 K (Hartree): -396.95071
Internal energy at 298.15 K (Hartree): -396.942337
Enthalpy at 298.15 K (Hartree): -396.941393
Free energy at 298.15 K (Hartree): -396.984869
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1641.930009256
Atomization energy at 298.15 K (kcal/mol): -1650.896485357
Atomization enthalpy at 298.15 K (kcal/mol): -1659.78640536
Atomization free energy at 298.15 K (kcal/mol): -1533.498336583