Molecule SMILES: c1c(c([nH]n1)CO)CO
Rotational constants A, B, C (GHz): 2.54832, 1.21363, 0.86235
Dipole moment mu (Debye): 4.7579
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1302.3449
Zero-point vibrational energy (Hartree): 0.136749
Internal energy at 0 K (Hartree): -455.146723
Internal energy at 298.15 K (Hartree): -455.137592
Enthalpy at 298.15 K (Hartree): -455.136648
Free energy at 298.15 K (Hartree): -455.181881
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1640.1823966911
Atomization energy at 298.15 K (kcal/mol): -1649.5611462051
Atomization enthalpy at 298.15 K (kcal/mol): -1659.044062213
Atomization free energy at 298.15 K (kcal/mol): -1525.488184198