Molecule SMILES: c1c(c([nH]n1)CC=O)O
Rotational constants A, B, C (GHz): 3.00053, 1.14808, 0.88331
Dipole moment mu (Debye): 2.5705
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1245.4134
Zero-point vibrational energy (Hartree): 0.112491
Internal energy at 0 K (Hartree): -453.964775
Internal energy at 298.15 K (Hartree): -453.956157
Enthalpy at 298.15 K (Hartree): -453.955213
Free energy at 298.15 K (Hartree): -453.999661
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1526.3510090731
Atomization energy at 298.15 K (kcal/mol): -1534.2745652161
Atomization enthalpy at 298.15 K (kcal/mol): -1542.5714892141
Atomization free energy at 298.15 K (kcal/mol): -1424.857075904