Molecule SMILES: Cc1c([nH]cc1N)C
Rotational constants A, B, C (GHz): 3.21979, 1.93413, 1.22919
Dipole moment mu (Debye): 1.733
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 991.8765
Zero-point vibrational energy (Hartree): 0.153798
Internal energy at 0 K (Hartree): -344.027315
Internal energy at 298.15 K (Hartree): -344.018149
Enthalpy at 298.15 K (Hartree): -344.017205
Free energy at 298.15 K (Hartree): -344.061059
Heat capacity at 298.15 K (cal/mol K): 32.985
Atomization energy at 0 K (kcal/mol): -1742.109938579
Atomization energy at 298.15 K (kcal/mol): -1752.3559055311
Atomization enthalpy at 298.15 K (kcal/mol): -1762.432445053
Atomization free energy at 298.15 K (kcal/mol): -1622.7966323371