Molecule SMILES: CCCC(=O)C(=O)NC
Rotational constants A, B, C (GHz): 4.45642, 0.72332, 0.63197
Dipole moment mu (Debye): 1.2427
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1807.4299
Zero-point vibrational energy (Hartree): 0.168489
Internal energy at 0 K (Hartree): -440.345745
Internal energy at 298.15 K (Hartree): -440.334877
Enthalpy at 298.15 K (Hartree): -440.333933
Free energy at 298.15 K (Hartree): -440.383129
Heat capacity at 298.15 K (cal/mol K): 36.972
Atomization energy at 0 K (kcal/mol): -1913.3320443191
Atomization energy at 298.15 K (kcal/mol): -1924.287096441
Atomization enthalpy at 298.15 K (kcal/mol): -1935.5490004641
Atomization free energy at 298.15 K (kcal/mol): -1780.286331121