Molecule SMILES: Cn1nc(c(n1)N)N
Rotational constants A, B, C (GHz): 3.73046, 1.85554, 1.25554
Dipole moment mu (Debye): 0.5994
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 935.8559
Zero-point vibrational energy (Hartree): 0.120995
Internal energy at 0 K (Hartree): -392.164549
Internal energy at 298.15 K (Hartree): -392.156433
Enthalpy at 298.15 K (Hartree): -392.155489
Free energy at 298.15 K (Hartree): -392.197061
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1382.412994653
Atomization energy at 298.15 K (kcal/mol): -1390.650305296
Atomization enthalpy at 298.15 K (kcal/mol): -1398.947856803
Atomization free energy at 298.15 K (kcal/mol): -1281.458719224