Molecule SMILES: c1c(nc(o1)C=O)CO
Rotational constants A, B, C (GHz): 6.70533, 0.85487, 0.76181
Dipole moment mu (Debye): 4.3536
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1388.9401
Zero-point vibrational energy (Hartree): 0.100318
Internal energy at 0 K (Hartree): -473.853116
Internal energy at 298.15 K (Hartree): -473.844864
Enthalpy at 298.15 K (Hartree): -473.84392
Free energy at 298.15 K (Hartree): -473.886923
Heat capacity at 298.15 K (cal/mol K): 28.44
Atomization energy at 0 K (kcal/mol): -1468.5549201371
Atomization energy at 298.15 K (kcal/mol): -1475.81959183
Atomization enthalpy at 298.15 K (kcal/mol): -1483.523519823
Atomization free energy at 298.15 K (kcal/mol): -1373.1214688901