Molecule SMILES: CN1CC2(O)C(O)C12C
Rotational constants A, B, C (GHz): 2.01247, 1.53554, 1.41805
Dipole moment mu (Debye): 2.4523
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1097.9336
Zero-point vibrational energy (Hartree): 0.167899
Internal energy at 0 K (Hartree): -440.227297
Internal energy at 298.15 K (Hartree): -440.217304
Enthalpy at 298.15 K (Hartree): -440.21636
Free energy at 298.15 K (Hartree): -440.261252
Heat capacity at 298.15 K (cal/mol K): 37.211
Atomization energy at 0 K (kcal/mol): -1839.0048582871
Atomization energy at 298.15 K (kcal/mol): -1850.508980784
Atomization enthalpy at 298.15 K (kcal/mol): -1861.770884807
Atomization free energy at 298.15 K (kcal/mol): -1703.807416728