Molecule SMILES: CC(=O)NC1CCCC1
Rotational constants A, B, C (GHz): 3.98871, 0.79997, 0.78314
Dipole moment mu (Debye): 3.4442
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1593.7979
Zero-point vibrational energy (Hartree): 0.194922
Internal energy at 0 K (Hartree): -404.407821
Internal energy at 298.15 K (Hartree): -404.397741
Enthalpy at 298.15 K (Hartree): -404.396797
Free energy at 298.15 K (Hartree): -404.446327
Heat capacity at 298.15 K (cal/mol K): 35.412
Atomization energy at 0 K (kcal/mol): -2088.618525852
Atomization energy at 298.15 K (kcal/mol): -2101.845788063
Atomization enthalpy at 298.15 K (kcal/mol): -2114.293684096
Atomization free energy at 298.15 K (kcal/mol): -1943.161939652