Molecule SMILES: COC1C(C)CC1CO
Rotational constants A, B, C (GHz): 2.22086, 1.17196, 0.93357
Dipole moment mu (Debye): 1.2921
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1387.9548
Zero-point vibrational energy (Hartree): 0.204021
Internal energy at 0 K (Hartree): -425.400315
Internal energy at 298.15 K (Hartree): -425.38971
Enthalpy at 298.15 K (Hartree): -425.388766
Free energy at 298.15 K (Hartree): -425.436157
Heat capacity at 298.15 K (cal/mol K): 38.26
Atomization energy at 0 K (kcal/mol): -2095.836761879
Atomization energy at 298.15 K (kcal/mol): -2109.623134609
Atomization enthalpy at 298.15 K (kcal/mol): -2122.664026647
Atomization free energy at 298.15 K (kcal/mol): -1942.0750940641