Molecule SMILES: c1c[nH]c2c1c(c[nH]2)O
Rotational constants A, B, C (GHz): 3.34359, 1.61892, 1.09132
Dipole moment mu (Debye): 3.154
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1025.4755
Zero-point vibrational energy (Hartree): 0.114857
Internal energy at 0 K (Hartree): -416.839712
Internal energy at 298.15 K (Hartree): -416.831938
Enthalpy at 298.15 K (Hartree): -416.830994
Free energy at 298.15 K (Hartree): -416.871567
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1584.5487037691
Atomization energy at 298.15 K (kcal/mol): -1593.0025050171
Atomization enthalpy at 298.15 K (kcal/mol): -1601.299429015
Atomization free energy at 298.15 K (kcal/mol): -1481.4088144931