Molecule SMILES: NC(=O)N1CCC(O)C1
Rotational constants A, B, C (GHz): 2.65814, 1.47133, 1.19901
Dipole moment mu (Debye): 3.7903
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1089.9322
Zero-point vibrational energy (Hartree): 0.161689
Internal energy at 0 K (Hartree): -456.390179
Internal energy at 298.15 K (Hartree): -456.381559
Enthalpy at 298.15 K (Hartree): -456.380615
Free energy at 298.15 K (Hartree): -456.423773
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1792.610607881
Atomization energy at 298.15 K (kcal/mol): -1804.087119982
Atomization enthalpy at 298.15 K (kcal/mol): -1814.756028
Atomization free energy at 298.15 K (kcal/mol): -1663.56400954