Molecule SMILES: CC1CC11COCCO1
Rotational constants A, B, C (GHz): 3.29323, 1.23261, 1.05742
Dipole moment mu (Debye): 0.2704
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1222.1972
Zero-point vibrational energy (Hartree): 0.183244
Internal energy at 0 K (Hartree): -424.210682
Internal energy at 298.15 K (Hartree): -424.202205
Enthalpy at 298.15 K (Hartree): -424.201261
Free energy at 298.15 K (Hartree): -424.243429
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1977.1829675961
Atomization energy at 298.15 K (kcal/mol): -1990.5275739901
Atomization enthalpy at 298.15 K (kcal/mol): -2002.382474018
Atomization free energy at 298.15 K (kcal/mol): -1834.850121198