Molecule SMILES: NC1=CC(=O)C(O)C1
Rotational constants A, B, C (GHz): 3.81409, 1.69667, 1.21952
Dipole moment mu (Debye): 5.8658
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 939.9909
Zero-point vibrational energy (Hartree): 0.119699
Internal energy at 0 K (Hartree): -399.844282
Internal energy at 298.15 K (Hartree): -399.836723
Enthalpy at 298.15 K (Hartree): -399.835779
Free energy at 298.15 K (Hartree): -399.876006
Heat capacity at 298.15 K (cal/mol K): 28.567
Atomization energy at 0 K (kcal/mol): -1503.1927894281
Atomization energy at 298.15 K (kcal/mol): -1511.780877602
Atomization enthalpy at 298.15 K (kcal/mol): -1520.078429109
Atomization free energy at 298.15 K (kcal/mol): -1402.464417239