Molecule SMILES: NC(=O)C1(O)CC(O)C1
Rotational constants A, B, C (GHz): 2.55383, 1.51498, 1.12101
Dipole moment mu (Debye): 4.593
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1097.0135
Zero-point vibrational energy (Hartree): 0.146693
Internal energy at 0 K (Hartree): -476.248128
Internal energy at 298.15 K (Hartree): -476.239078
Enthalpy at 298.15 K (Hartree): -476.238134
Free energy at 298.15 K (Hartree): -476.28196
Heat capacity at 298.15 K (cal/mol K): 34.712
Atomization energy at 0 K (kcal/mol): -1715.7432654171
Atomization energy at 298.15 K (kcal/mol): -1726.061395904
Atomization enthalpy at 298.15 K (kcal/mol): -1736.137307917
Atomization free energy at 298.15 K (kcal/mol): -1593.583578351