Molecule SMILES: CN1CC2OCC(O)C12
Rotational constants A, B, C (GHz): 2.3434, 1.77891, 1.17598
Dipole moment mu (Debye): 2.1827
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1086.3496
Zero-point vibrational energy (Hartree): 0.172338
Internal energy at 0 K (Hartree): -440.259633
Internal energy at 298.15 K (Hartree): -440.251483
Enthalpy at 298.15 K (Hartree): -440.250539
Free energy at 298.15 K (Hartree): -440.292317
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1859.2959893111
Atomization energy at 298.15 K (kcal/mol): -1871.956610895
Atomization enthalpy at 298.15 K (kcal/mol): -1883.218514918
Atomization free energy at 298.15 K (kcal/mol): -1723.300983813