Molecule SMILES: CC1OC23CC(CC2)C13
Rotational constants A, B, C (GHz): 2.96668, 1.55521, 1.41728
Dipole moment mu (Debye): 1.7225
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1036.3103
Zero-point vibrational energy (Hartree): 0.184209
Internal energy at 0 K (Hartree): -386.984084
Internal energy at 298.15 K (Hartree): -386.97657
Enthalpy at 298.15 K (Hartree): -386.975626
Free energy at 298.15 K (Hartree): -387.015538
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1971.666535977
Atomization energy at 298.15 K (kcal/mol): -1985.616061047
Atomization enthalpy at 298.15 K (kcal/mol): -1997.470961075
Atomization free energy at 298.15 K (kcal/mol): -1828.778344114