Molecule SMILES: c1c(ncc(n1)N)N
Rotational constants A, B, C (GHz): 5.89562, 1.57764, 1.24766
Dipole moment mu (Debye): 1.9724
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 915.9922
Zero-point vibrational energy (Hartree): 0.110257
Internal energy at 0 K (Hartree): -374.959663
Internal energy at 298.15 K (Hartree): -374.952781
Enthalpy at 298.15 K (Hartree): -374.951837
Free energy at 298.15 K (Hartree): -374.9903
Heat capacity at 298.15 K (cal/mol K): 26.86
Atomization energy at 0 K (kcal/mol): -1402.791976937
Atomization energy at 298.15 K (kcal/mol): -1410.915708451
Atomization enthalpy at 298.15 K (kcal/mol): -1418.620263953
Atomization free energy at 298.15 K (kcal/mol): -1307.654709938