Molecule SMILES: CC(O)C1CCC11CC1
Rotational constants A, B, C (GHz): 2.38378, 1.37034, 0.97935
Dipole moment mu (Debye): 1.4792
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1296.8537
Zero-point vibrational energy (Hartree): 0.204862
Internal energy at 0 K (Hartree): -388.268901
Internal energy at 298.15 K (Hartree): -388.259218
Enthalpy at 298.15 K (Hartree): -388.258274
Free energy at 298.15 K (Hartree): -388.30322
Heat capacity at 298.15 K (cal/mol K): 37.276
Atomization energy at 0 K (kcal/mol): -2150.0491469161
Atomization energy at 298.15 K (kcal/mol): -2164.414710453
Atomization enthalpy at 298.15 K (kcal/mol): -2177.455602491
Atomization free energy at 298.15 K (kcal/mol): -1995.587806566