Molecule SMILES: c1c(c[nH]c1OC=O)O
Rotational constants A, B, C (GHz): 5.14328, 0.86145, 0.75689
Dipole moment mu (Debye): 2.0952
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1389.1839
Zero-point vibrational energy (Hartree): 0.100084
Internal energy at 0 K (Hartree): -473.86396
Internal energy at 298.15 K (Hartree): -473.85552
Enthalpy at 298.15 K (Hartree): -473.854576
Free energy at 298.15 K (Hartree): -473.897684
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1475.3596277331
Atomization energy at 298.15 K (kcal/mol): -1482.5063277341
Atomization enthalpy at 298.15 K (kcal/mol): -1490.210255727
Atomization free energy at 298.15 K (kcal/mol): -1379.8740932391