Molecule SMILES: C(c1nc(on1)C=O)O
Rotational constants A, B, C (GHz): 5.00015, 0.93638, 0.80961
Dipole moment mu (Debye): 2.5161
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): -0.1063
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1313.1493
Zero-point vibrational energy (Hartree): 0.088497
Internal energy at 0 K (Hartree): -489.876505
Internal energy at 298.15 K (Hartree): -489.868495
Enthalpy at 298.15 K (Hartree): -489.86755
Free energy at 298.15 K (Hartree): -489.910118
Heat capacity at 298.15 K (cal/mol K): 27.413
Atomization energy at 0 K (kcal/mol): -1334.6275567941
Atomization energy at 298.15 K (kcal/mol): -1341.154905412
Atomization enthalpy at 298.15 K (kcal/mol): -1348.265209891
Atomization free energy at 298.15 K (kcal/mol): -1245.449742768