Molecule SMILES: CC12COC3CC3C1N2
Rotational constants A, B, C (GHz): 3.23144, 1.5276, 1.2634
Dipole moment mu (Debye): 1.9014
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1057.9668
Zero-point vibrational energy (Hartree): 0.172772
Internal energy at 0 K (Hartree): -403.115389
Internal energy at 298.15 K (Hartree): -403.107659
Enthalpy at 298.15 K (Hartree): -403.106715
Free energy at 298.15 K (Hartree): -403.14705
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1905.4574338781
Atomization energy at 298.15 K (kcal/mol): -1918.3822367511
Atomization enthalpy at 298.15 K (kcal/mol): -1929.644140774
Atomization free energy at 298.15 K (kcal/mol): -1769.076510345