Molecule SMILES: CC(=O)N(C)C1CCC1
Rotational constants A, B, C (GHz): 3.24737, 1.01319, 0.88947
Dipole moment mu (Debye): 3.4527
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1415.4434
Zero-point vibrational energy (Hartree): 0.193722
Internal energy at 0 K (Hartree): -404.369985
Internal energy at 298.15 K (Hartree): -404.360044
Enthalpy at 298.15 K (Hartree): -404.3591
Free energy at 298.15 K (Hartree): -404.405365
Heat capacity at 298.15 K (cal/mol K): 36.197
Atomization energy at 0 K (kcal/mol): -2064.876095328
Atomization energy at 298.15 K (kcal/mol): -2078.1905812901
Atomization enthalpy at 298.15 K (kcal/mol): -2090.638477323
Atomization free energy at 298.15 K (kcal/mol): -1917.4579159941