Molecule SMILES: NC(=O)C1(O)C2CC1O2
Rotational constants A, B, C (GHz): 3.04766, 1.56981, 1.17931
Dipole moment mu (Debye): 1.8249
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1016.1375
Zero-point vibrational energy (Hartree): 0.123913
Internal energy at 0 K (Hartree): -474.980218
Internal energy at 298.15 K (Hartree): -474.972416
Enthalpy at 298.15 K (Hartree): -474.971472
Free energy at 298.15 K (Hartree): -475.012993
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1547.969949141
Atomization energy at 298.15 K (kcal/mol): -1557.294105372
Atomization enthalpy at 298.15 K (kcal/mol): -1566.184025375
Atomization free energy at 298.15 K (kcal/mol): -1438.517946834