Molecule SMILES: CN1CC2(O)C(CO)C12
Rotational constants A, B, C (GHz): 2.0022, 1.48639, 1.03314
Dipole moment mu (Debye): 1.5334
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1225.4514
Zero-point vibrational energy (Hartree): 0.169187
Internal energy at 0 K (Hartree): -440.214143
Internal energy at 298.15 K (Hartree): -440.204519
Enthalpy at 298.15 K (Hartree): -440.203575
Free energy at 298.15 K (Hartree): -440.24852
Heat capacity at 298.15 K (cal/mol K): 35.768
Atomization energy at 0 K (kcal/mol): -1830.750604901
Atomization energy at 298.15 K (kcal/mol): -1842.486278219
Atomization enthalpy at 298.15 K (kcal/mol): -1853.748182242
Atomization free energy at 298.15 K (kcal/mol): -1695.81797214