Molecule SMILES: CC1OC2(C)C3CN3C12
Rotational constants A, B, C (GHz): 2.41955, 1.86733, 1.33934
Dipole moment mu (Debye): 0.7457
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1036.5251
Zero-point vibrational energy (Hartree): 0.170387
Internal energy at 0 K (Hartree): -403.076632
Internal energy at 298.15 K (Hartree): -403.068387
Enthalpy at 298.15 K (Hartree): -403.067443
Free energy at 298.15 K (Hartree): -403.108826
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -1881.1370675651
Atomization energy at 298.15 K (kcal/mol): -1893.738703303
Atomization enthalpy at 298.15 K (kcal/mol): -1905.000607326
Atomization free energy at 298.15 K (kcal/mol): -1745.0906063291