Molecule SMILES: CC1C(C)(C)C11COC1
Rotational constants A, B, C (GHz): 2.11501, 1.38452, 1.16061
Dipole moment mu (Debye): 2.0546
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1240.2819
Zero-point vibrational energy (Hartree): 0.203836
Internal energy at 0 K (Hartree): -388.263067
Internal energy at 298.15 K (Hartree): -388.252954
Enthalpy at 298.15 K (Hartree): -388.25201
Free energy at 298.15 K (Hartree): -388.297545
Heat capacity at 298.15 K (cal/mol K): 37.737
Atomization energy at 0 K (kcal/mol): -2146.38825941
Atomization energy at 298.15 K (kcal/mol): -2160.4839940771
Atomization enthalpy at 298.15 K (kcal/mol): -2173.524886115
Atomization free energy at 298.15 K (kcal/mol): -1992.0266929911