Molecule SMILES: OC1CCC11C2CC1O2
Rotational constants A, B, C (GHz): 2.8508, 1.58918, 1.19803
Dipole moment mu (Debye): 1.221
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1057.7345
Zero-point vibrational energy (Hartree): 0.159249
Internal energy at 0 K (Hartree): -422.935344
Internal energy at 298.15 K (Hartree): -422.927597
Enthalpy at 298.15 K (Hartree): -422.926652
Free energy at 298.15 K (Hartree): -422.967424
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1804.7485144681
Atomization energy at 298.15 K (kcal/mol): -1816.774096944
Atomization enthalpy at 298.15 K (kcal/mol): -1827.442377453
Atomization free energy at 298.15 K (kcal/mol): -1675.368081339