Molecule SMILES: CC1(C)C2(C)COC12C
Rotational constants A, B, C (GHz): 1.79996, 1.60904, 1.55368
Dipole moment mu (Debye): 1.6902
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1136.1483
Zero-point vibrational energy (Hartree): 0.203147
Internal energy at 0 K (Hartree): -388.266775
Internal energy at 298.15 K (Hartree): -388.256565
Enthalpy at 298.15 K (Hartree): -388.255621
Free energy at 298.15 K (Hartree): -388.30079
Heat capacity at 298.15 K (cal/mol K): 38.903
Atomization energy at 0 K (kcal/mol): -2148.7150627821
Atomization energy at 298.15 K (kcal/mol): -2162.7499290761
Atomization enthalpy at 298.15 K (kcal/mol): -2175.790821114
Atomization free energy at 298.15 K (kcal/mol): -1994.0629596961