Molecule SMILES: c1nc(on1)C(=O)CO
Rotational constants A, B, C (GHz): 4.59481, 1.04599, 0.85655
Dipole moment mu (Debye): 2.9657
Isotropic polarizability alpha (Bohr^3): 62.0
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1234.6366
Zero-point vibrational energy (Hartree): 0.088127
Internal energy at 0 K (Hartree): -489.873472
Internal energy at 298.15 K (Hartree): -489.865428
Enthalpy at 298.15 K (Hartree): -489.864484
Free energy at 298.15 K (Hartree): -489.90724
Heat capacity at 298.15 K (cal/mol K): 27.423
Atomization energy at 0 K (kcal/mol): -1332.7243219971
Atomization energy at 298.15 K (kcal/mol): -1339.230335309
Atomization enthalpy at 298.15 K (kcal/mol): -1346.341267297
Atomization free energy at 298.15 K (kcal/mol): -1243.6437718661