Molecule SMILES: CC(=O)CNCC(=O)C
Rotational constants A, B, C (GHz): 2.27651, 1.22193, 1.08568
Dipole moment mu (Debye): 0.9469
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1260.1688
Zero-point vibrational energy (Hartree): 0.16729
Internal energy at 0 K (Hartree): -440.314068
Internal energy at 298.15 K (Hartree): -440.30328
Enthalpy at 298.15 K (Hartree): -440.302336
Free energy at 298.15 K (Hartree): -440.350983
Heat capacity at 298.15 K (cal/mol K): 37.264
Atomization energy at 0 K (kcal/mol): -1893.4544417261
Atomization energy at 298.15 K (kcal/mol): -1904.459694568
Atomization enthalpy at 298.15 K (kcal/mol): -1915.721598591
Atomization free energy at 298.15 K (kcal/mol): -1760.114426807