Molecule SMILES: CCC(N1CC1)C(C)=O
Rotational constants A, B, C (GHz): 1.88927, 1.41059, 0.96256
Dipole moment mu (Debye): 2.4481
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1334.1043
Zero-point vibrational energy (Hartree): 0.191434
Internal energy at 0 K (Hartree): -404.339189
Internal energy at 298.15 K (Hartree): -404.328685
Enthalpy at 298.15 K (Hartree): -404.32774
Free energy at 298.15 K (Hartree): -404.375441
Heat capacity at 298.15 K (cal/mol K): 37.601
Atomization energy at 0 K (kcal/mol): -2045.551328164
Atomization energy at 298.15 K (kcal/mol): -2058.5125265591
Atomization enthalpy at 298.15 K (kcal/mol): -2070.959795083
Atomization free energy at 298.15 K (kcal/mol): -1898.6803366781