Molecule SMILES: CCN(C)C(=O)C(C)C
Rotational constants A, B, C (GHz): 2.67672, 1.01312, 0.8832
Dipole moment mu (Debye): 3.3344
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1497.0559
Zero-point vibrational energy (Hartree): 0.215199
Internal energy at 0 K (Hartree): -405.589494
Internal energy at 298.15 K (Hartree): -405.57787
Enthalpy at 298.15 K (Hartree): -405.576926
Free energy at 298.15 K (Hartree): -405.627108
Heat capacity at 298.15 K (cal/mol K): 40.927
Atomization energy at 0 K (kcal/mol): -2202.277348495
Atomization energy at 298.15 K (kcal/mol): -2216.3128422981
Atomization enthalpy at 298.15 K (kcal/mol): -2229.946730341
Atomization free energy at 298.15 K (kcal/mol): -2042.890062495