Molecule SMILES: C1CC(=O)NCCC1=O
Rotational constants A, B, C (GHz): 2.99911, 1.27839, 0.97044
Dipole moment mu (Debye): 2.4808
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1186.5257
Zero-point vibrational energy (Hartree): 0.149365
Internal energy at 0 K (Hartree): -439.149152
Internal energy at 298.15 K (Hartree): -439.14083
Enthalpy at 298.15 K (Hartree): -439.139886
Free energy at 298.15 K (Hartree): -439.182798
Heat capacity at 298.15 K (cal/mol K): 31.059
Atomization energy at 0 K (kcal/mol): -1790.3107873961
Atomization energy at 298.15 K (kcal/mol): -1801.0863719441
Atomization enthalpy at 298.15 K (kcal/mol): -1811.162283957
Atomization free energy at 298.15 K (kcal/mol): -1668.290407328