Molecule SMILES: CCC(CC)CC(=O)N
Rotational constants A, B, C (GHz): 1.87619, 1.01227, 0.77045
Dipole moment mu (Debye): 3.3034
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1628.1435
Zero-point vibrational energy (Hartree): 0.215086
Internal energy at 0 K (Hartree): -405.600369
Internal energy at 298.15 K (Hartree): -405.588513
Enthalpy at 298.15 K (Hartree): -405.587569
Free energy at 298.15 K (Hartree): -405.639279
Heat capacity at 298.15 K (cal/mol K): 41.522
Atomization energy at 0 K (kcal/mol): -2209.1015088701
Atomization energy at 298.15 K (kcal/mol): -2222.9914205851
Atomization enthalpy at 298.15 K (kcal/mol): -2236.625308628
Atomization free energy at 298.15 K (kcal/mol): -2050.5274745341