Molecule SMILES: Cc1cc2c(o1)[nH]cn2
Rotational constants A, B, C (GHz): 5.25528, 1.2961, 1.04646
Dipole moment mu (Debye): 2.9775
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1091.4124
Zero-point vibrational energy (Hartree): 0.115029
Internal energy at 0 K (Hartree): -416.84725
Internal energy at 298.15 K (Hartree): -416.840071
Enthalpy at 298.15 K (Hartree): -416.839127
Free energy at 298.15 K (Hartree): -416.878757
Heat capacity at 298.15 K (cal/mol K): 27.442
Atomization energy at 0 K (kcal/mol): -1589.278866611
Atomization energy at 298.15 K (kcal/mol): -1598.1060357141
Atomization enthalpy at 298.15 K (kcal/mol): -1606.4029597121
Atomization free energy at 298.15 K (kcal/mol): -1485.9206042031