Molecule SMILES: OC1C(=O)C(O)C11CN1
Rotational constants A, B, C (GHz): 2.04868, 1.8581, 1.14094
Dipole moment mu (Debye): 1.2984
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1052.1811
Zero-point vibrational energy (Hartree): 0.122312
Internal energy at 0 K (Hartree): -474.977224
Internal energy at 298.15 K (Hartree): -474.968269
Enthalpy at 298.15 K (Hartree): -474.967324
Free energy at 298.15 K (Hartree): -475.010944
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1546.0911871951
Atomization energy at 298.15 K (kcal/mol): -1554.691825549
Atomization enthalpy at 298.15 K (kcal/mol): -1563.5811180431
Atomization free energy at 298.15 K (kcal/mol): -1437.232180893