Molecule SMILES: C1C2CC3OCOC3C12
Rotational constants A, B, C (GHz): 3.03428, 1.73946, 1.43593
Dipole moment mu (Debye): 1.3782
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 959.6844
Zero-point vibrational energy (Hartree): 0.16275
Internal energy at 0 K (Hartree): -423.027115
Internal energy at 298.15 K (Hartree): -423.020251
Enthalpy at 298.15 K (Hartree): -423.019307
Free energy at 298.15 K (Hartree): -423.058402
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1862.3356429071
Atomization energy at 298.15 K (kcal/mol): -1874.91531583
Atomization enthalpy at 298.15 K (kcal/mol): -1885.5842238481
Atomization free energy at 298.15 K (kcal/mol): -1732.457595141