Molecule SMILES: CC1CNC(=O)C(O)C1
Rotational constants A, B, C (GHz): 2.8128, 1.27757, 0.92165
Dipole moment mu (Debye): 4.2119
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1273.6487
Zero-point vibrational energy (Hartree): 0.172784
Internal energy at 0 K (Hartree): -440.340445
Internal energy at 298.15 K (Hartree): -440.331738
Enthalpy at 298.15 K (Hartree): -440.330794
Free energy at 298.15 K (Hartree): -440.37364
Heat capacity at 298.15 K (cal/mol K): 33.573
Atomization energy at 0 K (kcal/mol): -1910.006246619
Atomization energy at 298.15 K (kcal/mol): -1922.31734569
Atomization enthalpy at 298.15 K (kcal/mol): -1933.5792497131
Atomization free energy at 298.15 K (kcal/mol): -1774.33189822