Molecule SMILES: Cc1cc2c([nH]1)ocn2
Rotational constants A, B, C (GHz): 5.26583, 1.2773, 1.03459
Dipole moment mu (Debye): 3.4665
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1099.3441
Zero-point vibrational energy (Hartree): 0.114821
Internal energy at 0 K (Hartree): -416.846812
Internal energy at 298.15 K (Hartree): -416.839476
Enthalpy at 298.15 K (Hartree): -416.838532
Free energy at 298.15 K (Hartree): -416.878551
Heat capacity at 298.15 K (cal/mol K): 27.689
Atomization energy at 0 K (kcal/mol): -1589.004017669
Atomization energy at 298.15 K (kcal/mol): -1597.732667859
Atomization enthalpy at 298.15 K (kcal/mol): -1606.029591857
Atomization free energy at 298.15 K (kcal/mol): -1485.7913373491