Molecule SMILES: C1CN1c2c(nn[nH]2)N
Rotational constants A, B, C (GHz): 3.0153, 1.49734, 1.05425
Dipole moment mu (Debye): 4.0359
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1094.3724
Zero-point vibrational energy (Hartree): 0.126682
Internal energy at 0 K (Hartree): -430.204566
Internal energy at 298.15 K (Hartree): -430.196614
Enthalpy at 298.15 K (Hartree): -430.19567
Free energy at 298.15 K (Hartree): -430.237541
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1503.675971358
Atomization energy at 298.15 K (kcal/mol): -1512.90537373
Atomization enthalpy at 298.15 K (kcal/mol): -1521.795293733
Atomization free energy at 298.15 K (kcal/mol): -1393.885114191