Molecule SMILES: CC1(C)CC2OCCC12
Rotational constants A, B, C (GHz): 2.85151, 1.38775, 1.22504
Dipole moment mu (Debye): 1.4772
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1155.1702
Zero-point vibrational energy (Hartree): 0.206798
Internal energy at 0 K (Hartree): -388.296936
Internal energy at 298.15 K (Hartree): -388.288302
Enthalpy at 298.15 K (Hartree): -388.287358
Free energy at 298.15 K (Hartree): -388.329683
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -2167.6413617311
Atomization energy at 298.15 K (kcal/mol): -2182.6651822091
Atomization enthalpy at 298.15 K (kcal/mol): -2195.706074247
Atomization free energy at 298.15 K (kcal/mol): -2012.193577233