Molecule SMILES: NC(=O)C(O)CC1CO1
Rotational constants A, B, C (GHz): 3.48221, 0.86488, 0.76249
Dipole moment mu (Debye): 3.5238
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1480.273
Zero-point vibrational energy (Hartree): 0.146039
Internal energy at 0 K (Hartree): -476.231023
Internal energy at 298.15 K (Hartree): -476.221403
Enthalpy at 298.15 K (Hartree): -476.220458
Free energy at 298.15 K (Hartree): -476.266555
Heat capacity at 298.15 K (cal/mol K): 34.506
Atomization energy at 0 K (kcal/mol): -1705.009723972
Atomization energy at 298.15 K (kcal/mol): -1714.970174329
Atomization enthalpy at 298.15 K (kcal/mol): -1725.045458833
Atomization free energy at 298.15 K (kcal/mol): -1583.916802206