Molecule SMILES: NC(=O)CC1OCC1O
Rotational constants A, B, C (GHz): 3.23903, 1.02939, 0.84092
Dipole moment mu (Debye): 5.2788
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1342.9106
Zero-point vibrational energy (Hartree): 0.14681
Internal energy at 0 K (Hartree): -476.232121
Internal energy at 298.15 K (Hartree): -476.222688
Enthalpy at 298.15 K (Hartree): -476.221744
Free energy at 298.15 K (Hartree): -476.26747
Heat capacity at 298.15 K (cal/mol K): 33.745
Atomization energy at 0 K (kcal/mol): -1705.6987288541
Atomization energy at 298.15 K (kcal/mol): -1715.776523394
Atomization enthalpy at 298.15 K (kcal/mol): -1725.852435407
Atomization free energy at 298.15 K (kcal/mol): -1584.490972941