Molecule SMILES: CC1(CC(=O)N(C1)C)C
Rotational constants A, B, C (GHz): 2.67337, 1.25963, 1.06929
Dipole moment mu (Debye): 3.6568
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1257.7971
Zero-point vibrational energy (Hartree): 0.193841
Internal energy at 0 K (Hartree): -404.411724
Internal energy at 298.15 K (Hartree): -404.401998
Enthalpy at 298.15 K (Hartree): -404.401054
Free energy at 298.15 K (Hartree): -404.445854
Heat capacity at 298.15 K (cal/mol K): 36.558
Atomization energy at 0 K (kcal/mol): -2091.067693479
Atomization energy at 298.15 K (kcal/mol): -2104.5170938761
Atomization enthalpy at 298.15 K (kcal/mol): -2116.964989909
Atomization free energy at 298.15 K (kcal/mol): -1942.865127895