Molecule SMILES: CC(C)(C(=O)N)N1CC1
Rotational constants A, B, C (GHz): 2.47012, 1.33211, 1.16909
Dipole moment mu (Debye): 3.2564
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1178.9155
Zero-point vibrational energy (Hartree): 0.180903
Internal energy at 0 K (Hartree): -420.415657
Internal energy at 298.15 K (Hartree): -420.405567
Enthalpy at 298.15 K (Hartree): -420.404623
Free energy at 298.15 K (Hartree): -420.450503
Heat capacity at 298.15 K (cal/mol K): 37.983
Atomization energy at 0 K (kcal/mol): -1944.9315150321
Atomization energy at 298.15 K (kcal/mol): -1957.2633219001
Atomization enthalpy at 298.15 K (kcal/mol): -1969.118221928
Atomization free energy at 298.15 K (kcal/mol): -1803.5556198591