Molecule SMILES: CC1CCC11OC1(C)C
Rotational constants A, B, C (GHz): 2.57331, 1.32157, 1.08898
Dipole moment mu (Debye): 1.6805
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1262.0631
Zero-point vibrational energy (Hartree): 0.203131
Internal energy at 0 K (Hartree): -388.283249
Internal energy at 298.15 K (Hartree): -388.273115
Enthalpy at 298.15 K (Hartree): -388.27217
Free energy at 298.15 K (Hartree): -388.317989
Heat capacity at 298.15 K (cal/mol K): 38.215
Atomization energy at 0 K (kcal/mol): -2159.0526460481
Atomization energy at 298.15 K (kcal/mol): -2173.1352030261
Atomization enthalpy at 298.15 K (kcal/mol): -2186.175467555
Atomization free energy at 298.15 K (kcal/mol): -2004.8554869871