Molecule SMILES: CC12CC(C1)COC2
Rotational constants A, B, C (GHz): 3.41443, 2.11296, 1.69781
Dipole moment mu (Debye): 1.3655
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 857.7847
Zero-point vibrational energy (Hartree): 0.179197
Internal energy at 0 K (Hartree): -349.000338
Internal energy at 298.15 K (Hartree): -348.993223
Enthalpy at 298.15 K (Hartree): -348.992279
Free energy at 298.15 K (Hartree): -349.031061
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1885.7141182111
Atomization energy at 298.15 K (kcal/mol): -1899.0248391191
Atomization enthalpy at 298.15 K (kcal/mol): -1910.287370651
Atomization free energy at 298.15 K (kcal/mol): -1751.4943356741