Molecule SMILES: CCCC(=O)NC(=O)C
Rotational constants A, B, C (GHz): 4.61306, 0.67329, 0.59618
Dipole moment mu (Debye): 5.64
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1893.024
Zero-point vibrational energy (Hartree): 0.167839
Internal energy at 0 K (Hartree): -440.357021
Internal energy at 298.15 K (Hartree): -440.346067
Enthalpy at 298.15 K (Hartree): -440.345122
Free energy at 298.15 K (Hartree): -440.395109
Heat capacity at 298.15 K (cal/mol K): 37.121
Atomization energy at 0 K (kcal/mol): -1920.407835803
Atomization energy at 298.15 K (kcal/mol): -1931.308922151
Atomization enthalpy at 298.15 K (kcal/mol): -1942.5701986651
Atomization free energy at 298.15 K (kcal/mol): -1787.803888941