Molecule SMILES: CCC(C)CC(=O)NC
Rotational constants A, B, C (GHz): 4.24472, 0.66153, 0.65339
Dipole moment mu (Debye): 3.2586
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1888.5816
Zero-point vibrational energy (Hartree): 0.215279
Internal energy at 0 K (Hartree): -405.597713
Internal energy at 298.15 K (Hartree): -405.585968
Enthalpy at 298.15 K (Hartree): -405.585024
Free energy at 298.15 K (Hartree): -405.636505
Heat capacity at 298.15 K (cal/mol K): 40.936
Atomization energy at 0 K (kcal/mol): -2207.4348449661
Atomization energy at 298.15 K (kcal/mol): -2221.3944101801
Atomization enthalpy at 298.15 K (kcal/mol): -2235.028298223
Atomization free energy at 298.15 K (kcal/mol): -2048.7867645681