Molecule SMILES: CCC(=O)C(C)N1CC1
Rotational constants A, B, C (GHz): 2.58836, 1.04988, 0.89623
Dipole moment mu (Debye): 2.4277
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1434.0391
Zero-point vibrational energy (Hartree): 0.191402
Internal energy at 0 K (Hartree): -404.341973
Internal energy at 298.15 K (Hartree): -404.331473
Enthalpy at 298.15 K (Hartree): -404.330529
Free energy at 298.15 K (Hartree): -404.378415
Heat capacity at 298.15 K (cal/mol K): 37.58
Atomization energy at 0 K (kcal/mol): -2047.2983132201
Atomization energy at 298.15 K (kcal/mol): -2060.2620216511
Atomization enthalpy at 298.15 K (kcal/mol): -2072.709917684
Atomization free energy at 298.15 K (kcal/mol): -1900.5465484441