Molecule SMILES: CNc1c(nccn1)N
Rotational constants A, B, C (GHz): 2.65067, 1.59956, 1.00744
Dipole moment mu (Debye): 2.2739
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1147.9226
Zero-point vibrational energy (Hartree): 0.139253
Internal energy at 0 K (Hartree): -414.246599
Internal energy at 298.15 K (Hartree): -414.238504
Enthalpy at 298.15 K (Hartree): -414.23756
Free energy at 298.15 K (Hartree): -414.279098
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1678.656228499
Atomization energy at 298.15 K (kcal/mol): -1688.685077337
Atomization enthalpy at 298.15 K (kcal/mol): -1698.167993345
Atomization free energy at 298.15 K (kcal/mol): -1562.189303081