Molecule SMILES: c1c(c([nH]n1)OC=O)O
Rotational constants A, B, C (GHz): 3.28409, 1.17517, 0.90707
Dipole moment mu (Debye): 0.2936
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1183.578
Zero-point vibrational energy (Hartree): 0.089045
Internal energy at 0 K (Hartree): -489.90027
Internal energy at 298.15 K (Hartree): -489.892188
Enthalpy at 298.15 K (Hartree): -489.891244
Free energy at 298.15 K (Hartree): -489.933889
Heat capacity at 298.15 K (cal/mol K): 28.372
Atomization energy at 0 K (kcal/mol): -1349.540308179
Atomization energy at 298.15 K (kcal/mol): -1356.022476149
Atomization enthalpy at 298.15 K (kcal/mol): -1363.133408137
Atomization free energy at 298.15 K (kcal/mol): -1260.366259207