Molecule SMILES: N#CC1NC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.8111, 1.38168, 1.23903
Dipole moment mu (Debye): 4.9712
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1008.6039
Zero-point vibrational energy (Hartree): 0.125432
Internal energy at 0 K (Hartree): -396.750882
Internal energy at 298.15 K (Hartree): -396.74392
Enthalpy at 298.15 K (Hartree): -396.742976
Free energy at 298.15 K (Hartree): -396.782133
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1516.536140804
Atomization energy at 298.15 K (kcal/mol): -1526.388032104
Atomization enthalpy at 298.15 K (kcal/mol): -1535.277952107
Atomization free energy at 298.15 K (kcal/mol): -1406.279671959