Molecule SMILES: Cc1cc2c(o1)cno2
Rotational constants A, B, C (GHz): 5.37015, 1.2763, 1.03788
Dipole moment mu (Debye): 3.7961
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1081.6727
Zero-point vibrational energy (Hartree): 0.102353
Internal energy at 0 K (Hartree): -436.683733
Internal energy at 298.15 K (Hartree): -436.676894
Enthalpy at 298.15 K (Hartree): -436.67595
Free energy at 298.15 K (Hartree): -436.715084
Heat capacity at 298.15 K (cal/mol K): 25.935
Atomization energy at 0 K (kcal/mol): -1498.9414159531
Atomization energy at 298.15 K (kcal/mol): -1507.093385372
Atomization enthalpy at 298.15 K (kcal/mol): -1514.797313365
Atomization free energy at 298.15 K (kcal/mol): -1402.222826274