Molecule SMILES: CC(O)C12NC1C1CC21
Rotational constants A, B, C (GHz): 3.27033, 1.31926, 1.11649
Dipole moment mu (Debye): 1.8716
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1153.1219
Zero-point vibrational energy (Hartree): 0.170313
Internal energy at 0 K (Hartree): -403.058816
Internal energy at 298.15 K (Hartree): -403.050332
Enthalpy at 298.15 K (Hartree): -403.049388
Free energy at 298.15 K (Hartree): -403.091679
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -1869.957367221
Atomization energy at 298.15 K (kcal/mol): -1882.409028308
Atomization enthalpy at 298.15 K (kcal/mol): -1893.670932331
Atomization free energy at 298.15 K (kcal/mol): -1734.330709506