Molecule SMILES: Cc1nc(nc(n1)C)C
Rotational constants A, B, C (GHz): 1.9099, 1.9099, 0.97209
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1229.7061
Zero-point vibrational energy (Hartree): 0.14653
Internal energy at 0 K (Hartree): -398.216442
Internal energy at 298.15 K (Hartree): -398.206858
Enthalpy at 298.15 K (Hartree): -398.205914
Free energy at 298.15 K (Hartree): -398.252913
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1808.33661093
Atomization energy at 298.15 K (kcal/mol): -1818.3202791201
Atomization enthalpy at 298.15 K (kcal/mol): -1828.396191133
Atomization free energy at 298.15 K (kcal/mol): -1687.984777293