Molecule SMILES: Cc1c2c(c[nH]1)nc[nH]2
Rotational constants A, B, C (GHz): 3.40241, 1.61581, 1.10307
Dipole moment mu (Debye): 3.8475
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1048.8996
Zero-point vibrational energy (Hartree): 0.127317
Internal energy at 0 K (Hartree): -396.978137
Internal energy at 298.15 K (Hartree): -396.970392
Enthalpy at 298.15 K (Hartree): -396.969447
Free energy at 298.15 K (Hartree): -397.01092
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1659.140698599
Atomization energy at 298.15 K (kcal/mol): -1668.501250352
Atomization enthalpy at 298.15 K (kcal/mol): -1677.390542846
Atomization free energy at 298.15 K (kcal/mol): -1549.845573542