Molecule SMILES: C1OC11CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.43798, 1.41989, 1.31775
Dipole moment mu (Debye): 2.6674
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1024.6087
Zero-point vibrational energy (Hartree): 0.161302
Internal energy at 0 K (Hartree): -422.997939
Internal energy at 298.15 K (Hartree): -422.990908
Enthalpy at 298.15 K (Hartree): -422.989964
Free energy at 298.15 K (Hartree): -423.029275
Heat capacity at 298.15 K (cal/mol K): 28.932
Atomization energy at 0 K (kcal/mol): -1844.027440323
Atomization energy at 298.15 K (kcal/mol): -1856.5023192431
Atomization enthalpy at 298.15 K (kcal/mol): -1867.171227261
Atomization free energy at 298.15 K (kcal/mol): -1714.1801404981