Molecule SMILES: OC1CC11C2CCC1O2
Rotational constants A, B, C (GHz): 2.95358, 1.50245, 1.30209
Dipole moment mu (Debye): 2.3801
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1039.1053
Zero-point vibrational energy (Hartree): 0.160221
Internal energy at 0 K (Hartree): -422.975936
Internal energy at 298.15 K (Hartree): -422.968278
Enthalpy at 298.15 K (Hartree): -422.967334
Free energy at 298.15 K (Hartree): -423.007867
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1830.2203597961
Atomization energy at 298.15 K (kcal/mol): -1842.3017905731
Atomization enthalpy at 298.15 K (kcal/mol): -1852.970698591
Atomization free energy at 298.15 K (kcal/mol): -1700.746427826