Molecule SMILES: NC(=O)CC(O)C1CO1
Rotational constants A, B, C (GHz): 4.27262, 0.8405, 0.75642
Dipole moment mu (Debye): 3.6657
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1471.3597
Zero-point vibrational energy (Hartree): 0.147037
Internal energy at 0 K (Hartree): -476.232252
Internal energy at 298.15 K (Hartree): -476.223085
Enthalpy at 298.15 K (Hartree): -476.222141
Free energy at 298.15 K (Hartree): -476.266962
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -1705.7809325331
Atomization energy at 298.15 K (kcal/mol): -1716.025644467
Atomization enthalpy at 298.15 K (kcal/mol): -1726.10155648
Atomization free energy at 298.15 K (kcal/mol): -1584.172198369