Molecule SMILES: c1c(ocn1)C(=O)CO
Rotational constants A, B, C (GHz): 4.55966, 1.02307, 0.83994
Dipole moment mu (Debye): 4.1126
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1267.4912
Zero-point vibrational energy (Hartree): 0.100574
Internal energy at 0 K (Hartree): -473.854628
Internal energy at 298.15 K (Hartree): -473.846531
Enthalpy at 298.15 K (Hartree): -473.845587
Free energy at 298.15 K (Hartree): -473.888191
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1469.5037137451
Atomization energy at 298.15 K (kcal/mol): -1476.865649333
Atomization enthalpy at 298.15 K (kcal/mol): -1484.569577326
Atomization free energy at 298.15 K (kcal/mol): -1373.9171503021