Molecule SMILES: C1C2COC3(CCC3)C12
Rotational constants A, B, C (GHz): 3.2721, 1.41257, 1.2671
Dipole moment mu (Debye): 1.3749
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1093.6096
Zero-point vibrational energy (Hartree): 0.18449
Internal energy at 0 K (Hartree): -387.078408
Internal energy at 298.15 K (Hartree): -387.070784
Enthalpy at 298.15 K (Hartree): -387.06984
Free energy at 298.15 K (Hartree): -387.110343
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -2030.8556948931
Atomization energy at 298.15 K (kcal/mol): -2044.736193973
Atomization enthalpy at 298.15 K (kcal/mol): -2056.591094001
Atomization free energy at 298.15 K (kcal/mol): -1888.269334859