Molecule SMILES: c1c(c[nH]c1O)OC=O
Rotational constants A, B, C (GHz): 6.24483, 0.81451, 0.74389
Dipole moment mu (Debye): 5.0458
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1413.1237
Zero-point vibrational energy (Hartree): 0.100303
Internal energy at 0 K (Hartree): -473.867279
Internal energy at 298.15 K (Hartree): -473.858949
Enthalpy at 298.15 K (Hartree): -473.858005
Free energy at 298.15 K (Hartree): -473.90082
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1477.4423301041
Atomization energy at 298.15 K (kcal/mol): -1484.658056095
Atomization enthalpy at 298.15 K (kcal/mol): -1492.3619840881
Atomization free energy at 298.15 K (kcal/mol): -1381.841961463