Molecule SMILES: c1c2c(c[nH]1)OCO2
Rotational constants A, B, C (GHz): 5.11329, 2.13306, 1.52698
Dipole moment mu (Debye): 1.7279
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 760.2548
Zero-point vibrational energy (Hartree): 0.098158
Internal energy at 0 K (Hartree): -398.599994
Internal energy at 298.15 K (Hartree): -398.593919
Enthalpy at 298.15 K (Hartree): -398.592975
Free energy at 298.15 K (Hartree): -398.630022
Heat capacity at 298.15 K (cal/mol K): 23.318
Atomization energy at 0 K (kcal/mol): -1350.24249075
Atomization energy at 298.15 K (kcal/mol): -1357.9846967921
Atomization enthalpy at 298.15 K (kcal/mol): -1365.096256289
Atomization free energy at 298.15 K (kcal/mol): -1261.820825069