Molecule SMILES: N#CC12NC1CC21CN1
Rotational constants A, B, C (GHz): 2.35395, 1.7587, 1.21706
Dipole moment mu (Debye): 2.6323
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1024.9373
Zero-point vibrational energy (Hartree): 0.125434
Internal energy at 0 K (Hartree): -396.863208
Internal energy at 298.15 K (Hartree): -396.855601
Enthalpy at 298.15 K (Hartree): -396.854656
Free energy at 298.15 K (Hartree): -396.895367
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1587.021716738
Atomization energy at 298.15 K (kcal/mol): -1596.468864733
Atomization enthalpy at 298.15 K (kcal/mol): -1605.358157227
Atomization free energy at 298.15 K (kcal/mol): -1477.335026065