Molecule SMILES: CC1C2OCC(C)(C)C12
Rotational constants A, B, C (GHz): 2.39965, 1.50847, 1.30223
Dipole moment mu (Debye): 1.4168
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1142.1854
Zero-point vibrational energy (Hartree): 0.20544
Internal energy at 0 K (Hartree): -388.284373
Internal energy at 298.15 K (Hartree): -388.274981
Enthalpy at 298.15 K (Hartree): -388.274037
Free energy at 298.15 K (Hartree): -388.31785
Heat capacity at 298.15 K (cal/mol K): 36.529
Atomization energy at 0 K (kcal/mol): -2159.7579661641
Atomization energy at 298.15 K (kcal/mol): -2174.3061348201
Atomization enthalpy at 298.15 K (kcal/mol): -2187.347026858
Atomization free energy at 298.15 K (kcal/mol): -2004.768263236