Molecule SMILES: c1c(oc(n1)C=O)CO
Rotational constants A, B, C (GHz): 6.43082, 0.84717, 0.75729
Dipole moment mu (Debye): 4.2351
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1396.5374
Zero-point vibrational energy (Hartree): 0.100471
Internal energy at 0 K (Hartree): -473.850798
Internal energy at 298.15 K (Hartree): -473.842686
Enthalpy at 298.15 K (Hartree): -473.841741
Free energy at 298.15 K (Hartree): -473.884311
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1467.100354275
Atomization energy at 298.15 K (kcal/mol): -1474.4528772281
Atomization enthalpy at 298.15 K (kcal/mol): -1482.1561777121
Atomization free energy at 298.15 K (kcal/mol): -1371.4824153821