Molecule SMILES: NC(=O)C(O)C1CCC1
Rotational constants A, B, C (GHz): 2.91222, 1.11614, 0.86414
Dipole moment mu (Debye): 4.002
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1348.5211
Zero-point vibrational energy (Hartree): 0.170657
Internal energy at 0 K (Hartree): -440.310289
Internal energy at 298.15 K (Hartree): -440.300732
Enthalpy at 298.15 K (Hartree): -440.299788
Free energy at 298.15 K (Hartree): -440.345296
Heat capacity at 298.15 K (cal/mol K): 35.311
Atomization energy at 0 K (kcal/mol): -1891.083085215
Atomization energy at 298.15 K (kcal/mol): -1902.860801636
Atomization enthalpy at 298.15 K (kcal/mol): -1914.122705659
Atomization free energy at 298.15 K (kcal/mol): -1756.545783124