Molecule SMILES: CC12CC(C1)COCC2
Rotational constants A, B, C (GHz): 2.65181, 1.598, 1.24644
Dipole moment mu (Debye): 1.1597
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1113.4636
Zero-point vibrational energy (Hartree): 0.208377
Internal energy at 0 K (Hartree): -388.29132
Internal energy at 298.15 K (Hartree): -388.283303
Enthalpy at 298.15 K (Hartree): -388.282359
Free energy at 298.15 K (Hartree): -388.323055
Heat capacity at 298.15 K (cal/mol K): 33.457
Atomization energy at 0 K (kcal/mol): -2164.117271187
Atomization energy at 298.15 K (kcal/mol): -2179.5282647181
Atomization enthalpy at 298.15 K (kcal/mol): -2192.569156756
Atomization free energy at 298.15 K (kcal/mol): -2008.0344475811