Molecule SMILES: CCCC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.58844, 1.05248, 0.8697
Dipole moment mu (Debye): 1.1662
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1306.3647
Zero-point vibrational energy (Hartree): 0.140129
Internal energy at 0 K (Hartree): -401.060421
Internal energy at 298.15 K (Hartree): -401.051064
Enthalpy at 298.15 K (Hartree): -401.05012
Free energy at 298.15 K (Hartree): -401.095378
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -1638.4793372651
Atomization energy at 298.15 K (kcal/mol): -1647.716269745
Atomization enthalpy at 298.15 K (kcal/mol): -1657.199813262
Atomization free energy at 298.15 K (kcal/mol): -1526.408739901