Molecule SMILES: CC(C)OC1CC2NC12
Rotational constants A, B, C (GHz): 3.70969, 0.95811, 0.84562
Dipole moment mu (Debye): 2.0836
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1454.8844
Zero-point vibrational energy (Hartree): 0.193013
Internal energy at 0 K (Hartree): -404.296951
Internal energy at 298.15 K (Hartree): -404.287505
Enthalpy at 298.15 K (Hartree): -404.286561
Free energy at 298.15 K (Hartree): -404.331858
Heat capacity at 298.15 K (cal/mol K): 35.605
Atomization energy at 0 K (kcal/mol): -2019.046603022
Atomization energy at 298.15 K (kcal/mol): -2032.6717059391
Atomization enthalpy at 298.15 K (kcal/mol): -2045.119601972
Atomization free energy at 298.15 K (kcal/mol): -1871.331611931