Molecule SMILES: Cc1c[nH]c2c1[nH]cn2
Rotational constants A, B, C (GHz): 3.32608, 1.64012, 1.10599
Dipole moment mu (Debye): 2.0206
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1047.781
Zero-point vibrational energy (Hartree): 0.127793
Internal energy at 0 K (Hartree): -396.984431
Internal energy at 298.15 K (Hartree): -396.97694
Enthalpy at 298.15 K (Hartree): -396.975996
Free energy at 298.15 K (Hartree): -397.016102
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1663.090240245
Atomization energy at 298.15 K (kcal/mol): -1672.6101792841
Atomization enthalpy at 298.15 K (kcal/mol): -1681.500099287
Atomization free energy at 298.15 K (kcal/mol): -1553.09732518