Molecule SMILES: CC(O)C1C2C(C)CN12
Rotational constants A, B, C (GHz): 2.44677, 1.25093, 1.0906
Dipole moment mu (Debye): 1.8271
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1258.5807
Zero-point vibrational energy (Hartree): 0.193335
Internal energy at 0 K (Hartree): -404.297492
Internal energy at 298.15 K (Hartree): -404.287732
Enthalpy at 298.15 K (Hartree): -404.286788
Free energy at 298.15 K (Hartree): -404.332254
Heat capacity at 298.15 K (cal/mol K): 36.597
Atomization energy at 0 K (kcal/mol): -2019.386085391
Atomization energy at 298.15 K (kcal/mol): -2032.814150482
Atomization enthalpy at 298.15 K (kcal/mol): -2045.262046515
Atomization free energy at 298.15 K (kcal/mol): -1871.580105495