Molecule SMILES: CC1C2(C)CC1(C)OC2
Rotational constants A, B, C (GHz): 2.31198, 1.70523, 1.24513
Dipole moment mu (Debye): 1.6263
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1135.5244
Zero-point vibrational energy (Hartree): 0.204938
Internal energy at 0 K (Hartree): -388.288999
Internal energy at 298.15 K (Hartree): -388.27976
Enthalpy at 298.15 K (Hartree): -388.278816
Free energy at 298.15 K (Hartree): -388.321922
Heat capacity at 298.15 K (cal/mol K): 36.732
Atomization energy at 0 K (kcal/mol): -2162.6608227981
Atomization energy at 298.15 K (kcal/mol): -2177.3050003311
Atomization enthalpy at 298.15 K (kcal/mol): -2190.345892369
Atomization free energy at 298.15 K (kcal/mol): -2007.323479884