Molecule SMILES: c1c2c(c([nH]1)O)OCO2
Rotational constants A, B, C (GHz): 3.34466, 1.58878, 1.08944
Dipole moment mu (Debye): 1.34
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1015.3688
Zero-point vibrational energy (Hartree): 0.102291
Internal energy at 0 K (Hartree): -473.81456
Internal energy at 298.15 K (Hartree): -473.807094
Enthalpy at 298.15 K (Hartree): -473.806149
Free energy at 298.15 K (Hartree): -473.846339
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1444.3606831331
Atomization energy at 298.15 K (kcal/mol): -1452.1185769
Atomization enthalpy at 298.15 K (kcal/mol): -1459.821877384
Atomization free energy at 298.15 K (kcal/mol): -1347.654643634