Molecule SMILES: c1c[nH]c(c1OC=O)O
Rotational constants A, B, C (GHz): 3.34812, 1.1328, 0.87693
Dipole moment mu (Debye): 4.1414
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1229.4187
Zero-point vibrational energy (Hartree): 0.100457
Internal energy at 0 K (Hartree): -473.865946
Internal energy at 298.15 K (Hartree): -473.85766
Enthalpy at 298.15 K (Hartree): -473.856716
Free energy at 298.15 K (Hartree): -473.899591
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1476.6058606071
Atomization energy at 298.15 K (kcal/mol): -1483.849196994
Atomization enthalpy at 298.15 K (kcal/mol): -1491.553124987
Atomization free energy at 298.15 K (kcal/mol): -1381.070752902