Molecule SMILES: Cc1c(cnc(n1)N)N
Rotational constants A, B, C (GHz): 3.09243, 1.41666, 0.97941
Dipole moment mu (Debye): 2.451
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1173.7149
Zero-point vibrational energy (Hartree): 0.138054
Internal energy at 0 K (Hartree): -414.261386
Internal energy at 298.15 K (Hartree): -414.252902
Enthalpy at 298.15 K (Hartree): -414.251958
Free energy at 298.15 K (Hartree): -414.293973
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1687.935204082
Atomization energy at 298.15 K (kcal/mol): -1697.719951919
Atomization enthalpy at 298.15 K (kcal/mol): -1707.202867927
Atomization free energy at 298.15 K (kcal/mol): -1571.523499456