Molecule SMILES: CN1CCOC2C(O)C12
Rotational constants A, B, C (GHz): 2.19531, 1.77632, 1.31164
Dipole moment mu (Debye): 3.136
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1058.8428
Zero-point vibrational energy (Hartree): 0.17217
Internal energy at 0 K (Hartree): -440.241044
Internal energy at 298.15 K (Hartree): -440.232827
Enthalpy at 298.15 K (Hartree): -440.231883
Free energy at 298.15 K (Hartree): -440.27355
Heat capacity at 298.15 K (cal/mol K): 32.238
Atomization energy at 0 K (kcal/mol): -1847.63122451
Atomization energy at 298.15 K (kcal/mol): -1860.249802991
Atomization enthalpy at 298.15 K (kcal/mol): -1871.511707014
Atomization free energy at 298.15 K (kcal/mol): -1711.52452241