Molecule SMILES: CC12COC3CCN1C23
Rotational constants A, B, C (GHz): 2.89296, 1.78908, 1.4431
Dipole moment mu (Debye): 0.3094
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 982.9815
Zero-point vibrational energy (Hartree): 0.173292
Internal energy at 0 K (Hartree): -403.140648
Internal energy at 298.15 K (Hartree): -403.133205
Enthalpy at 298.15 K (Hartree): -403.132261
Free energy at 298.15 K (Hartree): -403.172233
Heat capacity at 298.15 K (cal/mol K): 30.046
Atomization energy at 0 K (kcal/mol): -1921.3076837091
Atomization energy at 298.15 K (kcal/mol): -1934.412581665
Atomization enthalpy at 298.15 K (kcal/mol): -1945.674485688
Atomization free energy at 298.15 K (kcal/mol): -1784.879069492