Molecule SMILES: c1c2c([nH]n1)COCO2
Rotational constants A, B, C (GHz): 3.7033, 1.59117, 1.14808
Dipole moment mu (Debye): 2.7863
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 989.6951
Zero-point vibrational energy (Hartree): 0.116798
Internal energy at 0 K (Hartree): -453.949648
Internal energy at 298.15 K (Hartree): -453.943064
Enthalpy at 298.15 K (Hartree): -453.94212
Free energy at 298.15 K (Hartree): -453.98066
Heat capacity at 298.15 K (cal/mol K): 25.64
Atomization energy at 0 K (kcal/mol): -1516.8586804301
Atomization energy at 298.15 K (kcal/mol): -1526.058589879
Atomization enthalpy at 298.15 K (kcal/mol): -1534.355513877
Atomization free energy at 298.15 K (kcal/mol): -1412.933777395