Molecule SMILES: N#CC1C2N1CC21CN1
Rotational constants A, B, C (GHz): 4.83137, 0.99389, 0.91812
Dipole moment mu (Debye): 4.2875
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1247.6197
Zero-point vibrational energy (Hartree): 0.125208
Internal energy at 0 K (Hartree): -396.85589
Internal energy at 298.15 K (Hartree): -396.848342
Enthalpy at 298.15 K (Hartree): -396.847398
Free energy at 298.15 K (Hartree): -396.888048
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1582.429605876
Atomization energy at 298.15 K (kcal/mol): -1591.913776902
Atomization enthalpy at 298.15 K (kcal/mol): -1600.803696905
Atomization free energy at 298.15 K (kcal/mol): -1472.742287694