Molecule SMILES: CCCN(C)C(=O)C
Rotational constants A, B, C (GHz): 3.51058, 1.19303, 0.96681
Dipole moment mu (Debye): 3.4256
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1288.8073
Zero-point vibrational energy (Hartree): 0.186961
Internal energy at 0 K (Hartree): -366.302441
Internal energy at 298.15 K (Hartree): -366.292192
Enthalpy at 298.15 K (Hartree): -366.291248
Free energy at 298.15 K (Hartree): -366.338243
Heat capacity at 298.15 K (cal/mol K): 35.517
Atomization energy at 0 K (kcal/mol): -1926.33967838
Atomization energy at 298.15 K (kcal/mol): -1938.571711317
Atomization enthalpy at 298.15 K (kcal/mol): -1950.427238854
Atomization free energy at 298.15 K (kcal/mol): -1788.313426249