Molecule SMILES: CCC(=O)C(=O)N
Rotational constants A, B, C (GHz): 5.21252, 1.82494, 1.37423
Dipole moment mu (Debye): 1.165
Isotropic polarizability alpha (Bohr^3): 54.38
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 850.4674
Zero-point vibrational energy (Hartree): 0.111761
Internal energy at 0 K (Hartree): -361.77204
Internal energy at 298.15 K (Hartree): -361.764019
Enthalpy at 298.15 K (Hartree): -361.763075
Free energy at 298.15 K (Hartree): -361.804796
Heat capacity at 298.15 K (cal/mol K): 27.651
Atomization energy at 0 K (kcal/mol): -1361.7083351981
Atomization energy at 298.15 K (kcal/mol): -1369.117333961
Atomization enthalpy at 298.15 K (kcal/mol): -1376.822516972
Atomization free energy at 298.15 K (kcal/mol): -1270.754670702