Molecule SMILES: N#CC12NC1C1NC21
Rotational constants A, B, C (GHz): 5.16942, 1.70075, 1.51941
Dipole moment mu (Debye): 3.9348
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 808.4553
Zero-point vibrational energy (Hartree): 0.096348
Internal energy at 0 K (Hartree): -357.538173
Internal energy at 298.15 K (Hartree): -357.531974
Enthalpy at 298.15 K (Hartree): -357.53103
Free energy at 298.15 K (Hartree): -357.568397
Heat capacity at 298.15 K (cal/mol K): 24.188
Atomization energy at 0 K (kcal/mol): -1287.249999785
Atomization energy at 298.15 K (kcal/mol): -1294.914394711
Atomization enthalpy at 298.15 K (kcal/mol): -1302.025954208
Atomization free energy at 298.15 K (kcal/mol): -1198.847159374