Molecule SMILES: Cc1[nH]c2c(n1)[nH]nn2
Rotational constants A, B, C (GHz): 5.4798, 1.30783, 1.06284
Dipole moment mu (Debye): 3.7221
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1057.223
Zero-point vibrational energy (Hartree): 0.104248
Internal energy at 0 K (Hartree): -429.060777
Internal energy at 298.15 K (Hartree): -429.053741
Enthalpy at 298.15 K (Hartree): -429.052797
Free energy at 298.15 K (Hartree): -429.092444
Heat capacity at 298.15 K (cal/mol K): 26.35
Atomization energy at 0 K (kcal/mol): -1413.789699671
Atomization energy at 298.15 K (kcal/mol): -1421.816794799
Atomization enthalpy at 298.15 K (kcal/mol): -1429.520722792
Atomization free energy at 298.15 K (kcal/mol): -1316.549022504