Molecule SMILES: CC12OCOC3CC1C23
Rotational constants A, B, C (GHz): 2.67355, 1.98868, 1.43771
Dipole moment mu (Debye): 1.8312
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 954.4096
Zero-point vibrational energy (Hartree): 0.160906
Internal energy at 0 K (Hartree): -422.99849
Internal energy at 298.15 K (Hartree): -422.99124
Enthalpy at 298.15 K (Hartree): -422.990295
Free energy at 298.15 K (Hartree): -423.02967
Heat capacity at 298.15 K (cal/mol K): 29.704
Atomization energy at 0 K (kcal/mol): -1844.3731977821
Atomization energy at 298.15 K (kcal/mol): -1856.7106522311
Atomization enthalpy at 298.15 K (kcal/mol): -1867.37893274
Atomization free energy at 298.15 K (kcal/mol): -1714.4280065531