Molecule SMILES: CN1CC(O)(CO)C1=O
Rotational constants A, B, C (GHz): 2.76812, 1.25932, 1.0832
Dipole moment mu (Debye): 3.4464
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1182.0945
Zero-point vibrational energy (Hartree): 0.146706
Internal energy at 0 K (Hartree): -476.236562
Internal energy at 298.15 K (Hartree): -476.227105
Enthalpy at 298.15 K (Hartree): -476.226161
Free energy at 298.15 K (Hartree): -476.270905
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1708.485496323
Atomization energy at 298.15 K (kcal/mol): -1718.548230647
Atomization enthalpy at 298.15 K (kcal/mol): -1728.62414266
Atomization free energy at 298.15 K (kcal/mol): -1586.646466356