Molecule SMILES: OC1CC11CC(O)C1=O
Rotational constants A, B, C (GHz): 2.79105, 1.20923, 1.01969
Dipole moment mu (Debye): 2.7116
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1194.9796
Zero-point vibrational energy (Hartree): 0.133343
Internal energy at 0 K (Hartree): -458.940408
Internal energy at 298.15 K (Hartree): -458.931185
Enthalpy at 298.15 K (Hartree): -458.930241
Free energy at 298.15 K (Hartree): -458.974959
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -1671.5929871951
Atomization energy at 298.15 K (kcal/mol): -1680.9146333901
Atomization enthalpy at 298.15 K (kcal/mol): -1690.397549398
Atomization free energy at 298.15 K (kcal/mol): -1556.8780669051