Molecule SMILES: Cc1c(ncnc1N)C
Rotational constants A, B, C (GHz): 2.37723, 1.80122, 1.03861
Dipole moment mu (Debye): 3.5679
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1135.0629
Zero-point vibrational energy (Hartree): 0.149187
Internal energy at 0 K (Hartree): -398.210928
Internal energy at 298.15 K (Hartree): -398.202251
Enthalpy at 298.15 K (Hartree): -398.201306
Free energy at 298.15 K (Hartree): -398.243903
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1804.8765263041
Atomization energy at 298.15 K (kcal/mol): -1815.429345157
Atomization enthalpy at 298.15 K (kcal/mol): -1825.504629661
Atomization free energy at 298.15 K (kcal/mol): -1682.3309212031