Molecule SMILES: CC(CC=O)N1CC1C
Rotational constants A, B, C (GHz): 2.44931, 0.95884, 0.83627
Dipole moment mu (Debye): 3.7774
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1497.6327
Zero-point vibrational energy (Hartree): 0.191322
Internal energy at 0 K (Hartree): -404.326401
Internal energy at 298.15 K (Hartree): -404.315999
Enthalpy at 298.15 K (Hartree): -404.315054
Free energy at 298.15 K (Hartree): -404.36314
Heat capacity at 298.15 K (cal/mol K): 37.504
Atomization energy at 0 K (kcal/mol): -2037.526743072
Atomization energy at 298.15 K (kcal/mol): -2050.551947385
Atomization enthalpy at 298.15 K (kcal/mol): -2062.999215909
Atomization free energy at 298.15 K (kcal/mol): -1890.961348469