Molecule SMILES: CC1N2CCOCC12C
Rotational constants A, B, C (GHz): 2.08024, 1.68667, 1.42652
Dipole moment mu (Debye): 0.3001
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1091.9164
Zero-point vibrational energy (Hartree): 0.194992
Internal energy at 0 K (Hartree): -404.32824
Internal energy at 298.15 K (Hartree): -404.319431
Enthalpy at 298.15 K (Hartree): -404.318487
Free energy at 298.15 K (Hartree): -404.360985
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -2038.680732123
Atomization energy at 298.15 K (kcal/mol): -2052.7055582731
Atomization enthalpy at 298.15 K (kcal/mol): -2065.153454306
Atomization free energy at 298.15 K (kcal/mol): -1889.609066574