Molecule SMILES: N#CC1CNC1C#N
Rotational constants A, B, C (GHz): 2.61302, 2.15667, 1.32554
Dipole moment mu (Debye): 7.0623
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 883.6993
Zero-point vibrational energy (Hartree): 0.096903
Internal energy at 0 K (Hartree): -357.634261
Internal energy at 298.15 K (Hartree): -357.627024
Enthalpy at 298.15 K (Hartree): -357.62608
Free energy at 298.15 K (Hartree): -357.666269
Heat capacity at 298.15 K (cal/mol K): 25.419
Atomization energy at 0 K (kcal/mol): -1347.546084577
Atomization energy at 298.15 K (kcal/mol): -1354.559125161
Atomization enthalpy at 298.15 K (kcal/mol): -1361.670684658
Atomization free energy at 298.15 K (kcal/mol): -1260.262720222