Molecule SMILES: c1nc(c(o1)CO)C=O
Rotational constants A, B, C (GHz): 1.99483, 1.73475, 0.94753
Dipole moment mu (Debye): 4.9504
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1145.3587
Zero-point vibrational energy (Hartree): 0.100914
Internal energy at 0 K (Hartree): -473.851572
Internal energy at 298.15 K (Hartree): -473.843559
Enthalpy at 298.15 K (Hartree): -473.842614
Free energy at 298.15 K (Hartree): -473.884933
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1467.5860462411
Atomization energy at 298.15 K (kcal/mol): -1475.000692585
Atomization enthalpy at 298.15 K (kcal/mol): -1482.703993069
Atomization free energy at 298.15 K (kcal/mol): -1371.87272598