Molecule SMILES: CCC1CCC1C=O
Rotational constants A, B, C (GHz): 2.81525, 1.4858, 1.07276
Dipole moment mu (Debye): 2.9231
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1149.917
Zero-point vibrational energy (Hartree): 0.176131
Internal energy at 0 K (Hartree): -349.008642
Internal energy at 298.15 K (Hartree): -348.99983
Enthalpy at 298.15 K (Hartree): -348.998885
Free energy at 298.15 K (Hartree): -349.042643
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1890.9249529471
Atomization energy at 298.15 K (kcal/mol): -1903.170791082
Atomization enthalpy at 298.15 K (kcal/mol): -1914.432695105
Atomization free energy at 298.15 K (kcal/mol): -1758.7621449121