Molecule SMILES: Cc1cc2cn[nH]c2[nH]1
Rotational constants A, B, C (GHz): 5.29063, 1.23627, 1.00841
Dipole moment mu (Debye): 4.0597
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1135.1501
Zero-point vibrational energy (Hartree): 0.127236
Internal energy at 0 K (Hartree): -396.962307
Internal energy at 298.15 K (Hartree): -396.95453
Enthalpy at 298.15 K (Hartree): -396.953586
Free energy at 298.15 K (Hartree): -396.994325
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1649.207231129
Atomization energy at 298.15 K (kcal/mol): -1658.547702594
Atomization enthalpy at 298.15 K (kcal/mol): -1667.437622597
Atomization free energy at 298.15 K (kcal/mol): -1539.4320616871