Molecule SMILES: c1c(nncn1)N
Rotational constants A, B, C (GHz): 6.09697, 2.87068, 1.95414
Dipole moment mu (Debye): 3.7364
Isotropic polarizability alpha (Bohr^3): 55.37
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 599.7868
Zero-point vibrational energy (Hartree): 0.081
Internal energy at 0 K (Hartree): -335.62848
Internal energy at 298.15 K (Hartree): -335.623001
Enthalpy at 298.15 K (Hartree): -335.622057
Free energy at 298.15 K (Hartree): -335.657504
Heat capacity at 298.15 K (cal/mol K): 20.488
Atomization energy at 0 K (kcal/mol): -1099.162334652
Atomization energy at 298.15 K (kcal/mol): -1105.500175552
Atomization enthalpy at 298.15 K (kcal/mol): -1111.426370548
Atomization free energy at 298.15 K (kcal/mol): -1025.510975813