Molecule SMILES: CCC(=O)N1CC1(C)C
Rotational constants A, B, C (GHz): 3.40615, 0.95552, 0.87966
Dipole moment mu (Debye): 3.0582
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1467.5811
Zero-point vibrational energy (Hartree): 0.191123
Internal energy at 0 K (Hartree): -404.370021
Internal energy at 298.15 K (Hartree): -404.359329
Enthalpy at 298.15 K (Hartree): -404.358385
Free energy at 298.15 K (Hartree): -404.406181
Heat capacity at 298.15 K (cal/mol K): 38.498
Atomization energy at 0 K (kcal/mol): -2064.898685652
Atomization energy at 298.15 K (kcal/mol): -2077.741912355
Atomization enthalpy at 298.15 K (kcal/mol): -2090.189808388
Atomization free energy at 298.15 K (kcal/mol): -1917.969963338