Molecule SMILES: Cc1cc2c(o1)nco2
Rotational constants A, B, C (GHz): 5.33996, 1.31215, 1.06027
Dipole moment mu (Debye): 2.2506
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1065.0252
Zero-point vibrational energy (Hartree): 0.102837
Internal energy at 0 K (Hartree): -436.719522
Internal energy at 298.15 K (Hartree): -436.712699
Enthalpy at 298.15 K (Hartree): -436.711754
Free energy at 298.15 K (Hartree): -436.750849
Heat capacity at 298.15 K (cal/mol K): 25.752
Atomization energy at 0 K (kcal/mol): -1521.3993355541
Atomization energy at 298.15 K (kcal/mol): -1529.561345117
Atomization enthalpy at 298.15 K (kcal/mol): -1537.264645601
Atomization free energy at 298.15 K (kcal/mol): -1424.6656856591