Molecule SMILES: CCCN(CCC)C=O
Rotational constants A, B, C (GHz): 1.93912, 0.89152, 0.65754
Dipole moment mu (Debye): 3.8051
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1822.8276
Zero-point vibrational energy (Hartree): 0.215962
Internal energy at 0 K (Hartree): -405.587677
Internal energy at 298.15 K (Hartree): -405.576358
Enthalpy at 298.15 K (Hartree): -405.575414
Free energy at 298.15 K (Hartree): -405.625621
Heat capacity at 298.15 K (cal/mol K): 39.547
Atomization energy at 0 K (kcal/mol): -2201.137164642
Atomization energy at 298.15 K (kcal/mol): -2215.3640486901
Atomization enthalpy at 298.15 K (kcal/mol): -2228.997936733
Atomization free energy at 298.15 K (kcal/mol): -2041.9569566121