Molecule SMILES: C(=O)n1c(nnc1O)O
Rotational constants A, B, C (GHz): 2.59444, 1.81076, 1.06645
Dipole moment mu (Debye): 4.5395
Isotropic polarizability alpha (Bohr^3): 57.66
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 997.1817
Zero-point vibrational energy (Hartree): 0.078027
Internal energy at 0 K (Hartree): -505.97529
Internal energy at 298.15 K (Hartree): -505.967993
Enthalpy at 298.15 K (Hartree): -505.967049
Free energy at 298.15 K (Hartree): -506.007136
Heat capacity at 298.15 K (cal/mol K): 26.821
Atomization energy at 0 K (kcal/mol): -1248.011862015
Atomization energy at 298.15 K (kcal/mol): -1254.097444297
Atomization enthalpy at 298.15 K (kcal/mol): -1260.61538028
Atomization free energy at 298.15 K (kcal/mol): -1164.102613553