Molecule SMILES: CCC(=O)NC1CCC1
Rotational constants A, B, C (GHz): 4.91047, 0.69392, 0.68509
Dipole moment mu (Debye): 3.3301
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1779.1095
Zero-point vibrational energy (Hartree): 0.194062
Internal energy at 0 K (Hartree): -404.382082
Internal energy at 298.15 K (Hartree): -404.372054
Enthalpy at 298.15 K (Hartree): -404.37111
Free energy at 298.15 K (Hartree): -404.418716
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -2072.467071701
Atomization energy at 298.15 K (kcal/mol): -2085.72696438
Atomization enthalpy at 298.15 K (kcal/mol): -2098.174860413
Atomization free energy at 298.15 K (kcal/mol): -1925.8357886531