Molecule SMILES: CC1OCC2(C)CC12C
Rotational constants A, B, C (GHz): 2.39695, 1.59876, 1.17906
Dipole moment mu (Debye): 1.5121
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1170.4787
Zero-point vibrational energy (Hartree): 0.205046
Internal energy at 0 K (Hartree): -388.30411
Internal energy at 298.15 K (Hartree): -388.294624
Enthalpy at 298.15 K (Hartree): -388.29368
Free energy at 298.15 K (Hartree): -388.33743
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -2172.143111297
Atomization energy at 298.15 K (kcal/mol): -2186.632294107
Atomization enthalpy at 298.15 K (kcal/mol): -2199.673186145
Atomization free energy at 298.15 K (kcal/mol): -2017.054889456