Molecule SMILES: C1CC(C1)C1C2COC12
Rotational constants A, B, C (GHz): 3.91289, 1.01204, 0.96989
Dipole moment mu (Debye): 1.5525
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1318.5811
Zero-point vibrational energy (Hartree): 0.183811
Internal energy at 0 K (Hartree): -387.028991
Internal energy at 298.15 K (Hartree): -387.020968
Enthalpy at 298.15 K (Hartree): -387.020023
Free energy at 298.15 K (Hartree): -387.062252
Heat capacity at 298.15 K (cal/mol K): 31.19
Atomization energy at 0 K (kcal/mol): -1999.8460826401
Atomization energy at 298.15 K (kcal/mol): -2013.4762056291
Atomization enthalpy at 298.15 K (kcal/mol): -2025.330478148
Atomization free energy at 298.15 K (kcal/mol): -1858.0917995401