Molecule SMILES: Cc1nc2c(o1)cc[nH]2
Rotational constants A, B, C (GHz): 5.2738, 1.3146, 1.05922
Dipole moment mu (Debye): 1.0001
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1083.1674
Zero-point vibrational energy (Hartree): 0.115157
Internal energy at 0 K (Hartree): -416.858403
Internal energy at 298.15 K (Hartree): -416.851195
Enthalpy at 298.15 K (Hartree): -416.850251
Free energy at 298.15 K (Hartree): -416.89006
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1596.2774744881
Atomization energy at 298.15 K (kcal/mol): -1605.0864458301
Atomization enthalpy at 298.15 K (kcal/mol): -1613.383369828
Atomization free energy at 298.15 K (kcal/mol): -1493.01333843