Molecule SMILES: c1cnc([nH]1)C(=O)CO
Rotational constants A, B, C (GHz): 4.59763, 1.02518, 0.84263
Dipole moment mu (Debye): 2.3677
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1284.7938
Zero-point vibrational energy (Hartree): 0.113481
Internal energy at 0 K (Hartree): -453.994223
Internal energy at 298.15 K (Hartree): -453.986017
Enthalpy at 298.15 K (Hartree): -453.985073
Free energy at 298.15 K (Hartree): -454.027736
Heat capacity at 298.15 K (cal/mol K): 29.199
Atomization energy at 0 K (kcal/mol): -1544.829894105
Atomization energy at 298.15 K (kcal/mol): -1553.011983956
Atomization enthalpy at 298.15 K (kcal/mol): -1561.308907954
Atomization free energy at 298.15 K (kcal/mol): -1442.474391079