Molecule SMILES: CCCC(O)C(=O)NC
Rotational constants A, B, C (GHz): 2.8228, 0.79723, 0.66939
Dipole moment mu (Debye): 3.9805
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1765.9514
Zero-point vibrational energy (Hartree): 0.192318
Internal energy at 0 K (Hartree): -441.527671
Internal energy at 298.15 K (Hartree): -441.516474
Enthalpy at 298.15 K (Hartree): -441.51553
Free energy at 298.15 K (Hartree): -441.565194
Heat capacity at 298.15 K (cal/mol K): 39.078
Atomization energy at 0 K (kcal/mol): -2027.1496267391
Atomization energy at 298.15 K (kcal/mol): -2039.6753338881
Atomization enthalpy at 298.15 K (kcal/mol): -2052.1232299211
Atomization free energy at 298.15 K (kcal/mol): -1880.82017552