Molecule SMILES: CC(C)CC(=O)N(C)C
Rotational constants A, B, C (GHz): 3.06646, 0.86207, 0.74286
Dipole moment mu (Debye): 3.2793
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1669.8501
Zero-point vibrational energy (Hartree): 0.214782
Internal energy at 0 K (Hartree): -405.590426
Internal energy at 298.15 K (Hartree): -405.578766
Enthalpy at 298.15 K (Hartree): -405.577822
Free energy at 298.15 K (Hartree): -405.628155
Heat capacity at 298.15 K (cal/mol K): 40.973
Atomization energy at 0 K (kcal/mol): -2202.862186883
Atomization energy at 298.15 K (kcal/mol): -2216.875090362
Atomization enthalpy at 298.15 K (kcal/mol): -2230.5089784051
Atomization free energy at 298.15 K (kcal/mol): -2043.5470644181