Molecule SMILES: CCC12CC(C1)OCC2
Rotational constants A, B, C (GHz): 3.08435, 1.28496, 1.13825
Dipole moment mu (Debye): 1.4891
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1201.7479
Zero-point vibrational energy (Hartree): 0.207662
Internal energy at 0 K (Hartree): -388.286298
Internal energy at 298.15 K (Hartree): -388.277874
Enthalpy at 298.15 K (Hartree): -388.276929
Free energy at 298.15 K (Hartree): -388.318967
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -2160.9659209891
Atomization energy at 298.15 K (kcal/mol): -2176.1215183571
Atomization enthalpy at 298.15 K (kcal/mol): -2189.161782886
Atomization free energy at 298.15 K (kcal/mol): -2005.4691907891