Molecule SMILES: CCCC(=O)N(C)CC
Rotational constants A, B, C (GHz): 3.35595, 0.78034, 0.67942
Dipole moment mu (Debye): 3.2392
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1791.8871
Zero-point vibrational energy (Hartree): 0.215212
Internal energy at 0 K (Hartree): -405.591136
Internal energy at 298.15 K (Hartree): -405.579452
Enthalpy at 298.15 K (Hartree): -405.578508
Free energy at 298.15 K (Hartree): -405.629528
Heat capacity at 298.15 K (cal/mol K): 40.464
Atomization energy at 0 K (kcal/mol): -2203.3077182731
Atomization energy at 298.15 K (kcal/mol): -2217.3055615361
Atomization enthalpy at 298.15 K (kcal/mol): -2230.939449579
Atomization free energy at 298.15 K (kcal/mol): -2044.408634275