Molecule SMILES: N#CC1C2NC3C2NC13
Rotational constants A, B, C (GHz): 3.63419, 1.54371, 1.3401
Dipole moment mu (Debye): 4.9303
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 946.0354
Zero-point vibrational energy (Hartree): 0.128261
Internal energy at 0 K (Hartree): -396.872501
Internal energy at 298.15 K (Hartree): -396.866139
Enthalpy at 298.15 K (Hartree): -396.865195
Free energy at 298.15 K (Hartree): -396.903243
Heat capacity at 298.15 K (cal/mol K): 25.945
Atomization energy at 0 K (kcal/mol): -1592.853157875
Atomization energy at 298.15 K (kcal/mol): -1603.081554575
Atomization enthalpy at 298.15 K (kcal/mol): -1611.971474578
Atomization free energy at 298.15 K (kcal/mol): -1482.277286949