Molecule SMILES: CCCN(CC)C(=O)C
Rotational constants A, B, C (GHz): 1.98322, 1.09181, 0.78053
Dipole moment mu (Debye): 3.5157
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1597.763
Zero-point vibrational energy (Hartree): 0.215505
Internal energy at 0 K (Hartree): -405.592764
Internal energy at 298.15 K (Hartree): -405.581381
Enthalpy at 298.15 K (Hartree): -405.580437
Free energy at 298.15 K (Hartree): -405.629975
Heat capacity at 298.15 K (cal/mol K): 40.423
Atomization energy at 0 K (kcal/mol): -2204.329302925
Atomization energy at 298.15 K (kcal/mol): -2218.5160263971
Atomization enthalpy at 298.15 K (kcal/mol): -2232.14991444
Atomization free energy at 298.15 K (kcal/mol): -2044.689130798