Molecule SMILES: CC(=O)CCC(=O)NC
Rotational constants A, B, C (GHz): 4.97215, 0.62786, 0.58394
Dipole moment mu (Debye): 2.6431
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1926.0956
Zero-point vibrational energy (Hartree): 0.167658
Internal energy at 0 K (Hartree): -440.34743
Internal energy at 298.15 K (Hartree): -440.33627
Enthalpy at 298.15 K (Hartree): -440.335326
Free energy at 298.15 K (Hartree): -440.386116
Heat capacity at 298.15 K (cal/mol K): 37.384
Atomization energy at 0 K (kcal/mol): -1914.389396984
Atomization energy at 298.15 K (kcal/mol): -1925.161216478
Atomization enthalpy at 298.15 K (kcal/mol): -1936.423120501
Atomization free energy at 298.15 K (kcal/mol): -1782.160700504