Molecule SMILES: C1OC1C1CCC11CC1
Rotational constants A, B, C (GHz): 2.65871, 1.32263, 0.99701
Dipole moment mu (Debye): 1.7651
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1249.296
Zero-point vibrational energy (Hartree): 0.182415
Internal energy at 0 K (Hartree): -387.040696
Internal energy at 298.15 K (Hartree): -387.032048
Enthalpy at 298.15 K (Hartree): -387.031104
Free energy at 298.15 K (Hartree): -387.074736
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -2007.1910754851
Atomization energy at 298.15 K (kcal/mol): -2020.429005349
Atomization enthalpy at 298.15 K (kcal/mol): -2032.283905377
Atomization free energy at 298.15 K (kcal/mol): -1865.925621896