Molecule SMILES: CC(=O)CCCC(=O)N
Rotational constants A, B, C (GHz): 4.12457, 0.59377, 0.56224
Dipole moment mu (Debye): 3.9525
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1968.4198
Zero-point vibrational energy (Hartree): 0.167766
Internal energy at 0 K (Hartree): -440.347749
Internal energy at 298.15 K (Hartree): -440.336495
Enthalpy at 298.15 K (Hartree): -440.335551
Free energy at 298.15 K (Hartree): -440.387104
Heat capacity at 298.15 K (cal/mol K): 37.777
Atomization energy at 0 K (kcal/mol): -1914.5895723551
Atomization energy at 298.15 K (kcal/mol): -1925.3024060031
Atomization enthalpy at 298.15 K (kcal/mol): -1936.564310026
Atomization free energy at 298.15 K (kcal/mol): -1782.7806793961