Molecule SMILES: CC1C(C)C11OC2CC12
Rotational constants A, B, C (GHz): 2.89793, 1.33712, 1.17321
Dipole moment mu (Debye): 1.4198
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1174.0716
Zero-point vibrational energy (Hartree): 0.181001
Internal energy at 0 K (Hartree): -387.034224
Internal energy at 298.15 K (Hartree): -387.025117
Enthalpy at 298.15 K (Hartree): -387.024173
Free energy at 298.15 K (Hartree): -387.067871
Heat capacity at 298.15 K (cal/mol K): 34.595
Atomization energy at 0 K (kcal/mol): -2003.129837237
Atomization energy at 298.15 K (kcal/mol): -2016.0797404701
Atomization enthalpy at 298.15 K (kcal/mol): -2027.934640498
Atomization free energy at 298.15 K (kcal/mol): -1861.6177726111