Molecule SMILES: Cc1cc2c(o1)cn[nH]2
Rotational constants A, B, C (GHz): 5.3554, 1.26705, 1.0312
Dipole moment mu (Debye): 2.9565
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1101.606
Zero-point vibrational energy (Hartree): 0.115543
Internal energy at 0 K (Hartree): -416.834894
Internal energy at 298.15 K (Hartree): -416.827819
Enthalpy at 298.15 K (Hartree): -416.826874
Free energy at 298.15 K (Hartree): -416.866333
Heat capacity at 298.15 K (cal/mol K): 27.117
Atomization energy at 0 K (kcal/mol): -1581.5253654071
Atomization energy at 298.15 K (kcal/mol): -1590.417795446
Atomization enthalpy at 298.15 K (kcal/mol): -1598.714091935
Atomization free energy at 298.15 K (kcal/mol): -1478.1244323871