Molecule SMILES: CC(C)OC1CCC1C
Rotational constants A, B, C (GHz): 2.88752, 0.92561, 0.85185
Dipole moment mu (Debye): 0.962
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1558.3065
Zero-point vibrational energy (Hartree): 0.227016
Internal energy at 0 K (Hartree): -389.488127
Internal energy at 298.15 K (Hartree): -389.477414
Enthalpy at 298.15 K (Hartree): -389.47647
Free energy at 298.15 K (Hartree): -389.524443
Heat capacity at 298.15 K (cal/mol K): 39.724
Atomization energy at 0 K (kcal/mol): -2287.2728150361
Atomization energy at 298.15 K (kcal/mol): -2302.769149791
Atomization enthalpy at 298.15 K (kcal/mol): -2316.996033839
Atomization free energy at 298.15 K (kcal/mol): -2120.693648387