Molecule SMILES: NC(=O)C(O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.7262, 1.293, 1.09356
Dipole moment mu (Debye): 1.9914
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1158.0945
Zero-point vibrational energy (Hartree): 0.146485
Internal energy at 0 K (Hartree): -476.238763
Internal energy at 298.15 K (Hartree): -476.229448
Enthalpy at 298.15 K (Hartree): -476.228504
Free energy at 298.15 K (Hartree): -476.273015
Heat capacity at 298.15 K (cal/mol K): 35.331
Atomization energy at 0 K (kcal/mol): -1709.8666436321
Atomization energy at 298.15 K (kcal/mol): -1720.018484234
Atomization enthalpy at 298.15 K (kcal/mol): -1730.094396247
Atomization free energy at 298.15 K (kcal/mol): -1587.970510346