Molecule SMILES: Cc1c(ncnc1C)C
Rotational constants A, B, C (GHz): 2.3542, 1.76085, 1.02653
Dipole moment mu (Debye): 2.896
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1171.945
Zero-point vibrational energy (Hartree): 0.15932
Internal energy at 0 K (Hartree): -382.149561
Internal energy at 298.15 K (Hartree): -382.140452
Enthalpy at 298.15 K (Hartree): -382.139508
Free energy at 298.15 K (Hartree): -382.183672
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -1914.972352845
Atomization energy at 298.15 K (kcal/mol): -1926.143268063
Atomization enthalpy at 298.15 K (kcal/mol): -1936.812176081
Atomization free energy at 298.15 K (kcal/mol): -1786.762224001