Molecule SMILES: CN1Cc2c(nc[nH]2)C1
Rotational constants A, B, C (GHz): 4.65727, 1.24485, 1.00907
Dipole moment mu (Debye): 3.5053
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1164.1322
Zero-point vibrational energy (Hartree): 0.150908
Internal energy at 0 K (Hartree): -398.149166
Internal energy at 298.15 K (Hartree): -398.141576
Enthalpy at 298.15 K (Hartree): -398.140632
Free energy at 298.15 K (Hartree): -398.181131
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -1766.120315446
Atomization energy at 298.15 K (kcal/mol): -1777.355236582
Atomization enthalpy at 298.15 K (kcal/mol): -1787.431148595
Atomization free energy at 298.15 K (kcal/mol): -1642.940926255