Molecule SMILES: CN1CC11COCC1O
Rotational constants A, B, C (GHz): 2.3165, 1.56897, 1.19437
Dipole moment mu (Debye): 2.7851
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1116.6584
Zero-point vibrational energy (Hartree): 0.171267
Internal energy at 0 K (Hartree): -440.250984
Internal energy at 298.15 K (Hartree): -440.242362
Enthalpy at 298.15 K (Hartree): -440.241418
Free energy at 298.15 K (Hartree): -440.284395
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1853.8686639701
Atomization energy at 298.15 K (kcal/mol): -1866.2331013061
Atomization enthalpy at 298.15 K (kcal/mol): -1877.495005329
Atomization free energy at 298.15 K (kcal/mol): -1718.329857515