Molecule SMILES: CC(=O)NCCC1CC1
Rotational constants A, B, C (GHz): 5.15373, 0.59104, 0.57669
Dipole moment mu (Debye): 3.3673
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 2006.6886
Zero-point vibrational energy (Hartree): 0.193132
Internal energy at 0 K (Hartree): -404.37611
Internal energy at 298.15 K (Hartree): -404.365481
Enthalpy at 298.15 K (Hartree): -404.364537
Free energy at 298.15 K (Hartree): -404.41509
Heat capacity at 298.15 K (cal/mol K): 37.212
Atomization energy at 0 K (kcal/mol): -2068.719587953
Atomization energy at 298.15 K (kcal/mol): -2081.602347723
Atomization enthalpy at 298.15 K (kcal/mol): -2094.050243756
Atomization free energy at 298.15 K (kcal/mol): -1923.5604410191