Molecule SMILES: c1c(n(c(=O)[nH]1)C=O)O
Rotational constants A, B, C (GHz): 2.31701, 1.88305, 1.03881
Dipole moment mu (Debye): 7.4197
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1035.225
Zero-point vibrational energy (Hartree): 0.088616
Internal energy at 0 K (Hartree): -489.943427
Internal energy at 298.15 K (Hartree): -489.935099
Enthalpy at 298.15 K (Hartree): -489.934155
Free energy at 298.15 K (Hartree): -489.976588
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1376.621714092
Atomization energy at 298.15 K (kcal/mol): -1382.949514848
Atomization enthalpy at 298.15 K (kcal/mol): -1390.060446836
Atomization free energy at 298.15 K (kcal/mol): -1287.160265998