Molecule SMILES: COCC12OC3CC1C23
Rotational constants A, B, C (GHz): 4.63569, 1.03298, 0.9556
Dipole moment mu (Debye): 1.1795
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1290.2087
Zero-point vibrational energy (Hartree): 0.158487
Internal energy at 0 K (Hartree): -422.941107
Internal energy at 298.15 K (Hartree): -422.932838
Enthalpy at 298.15 K (Hartree): -422.931894
Free energy at 298.15 K (Hartree): -422.974685
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1808.364848835
Atomization energy at 298.15 K (kcal/mol): -1820.062871613
Atomization enthalpy at 298.15 K (kcal/mol): -1830.731779631
Atomization free energy at 298.15 K (kcal/mol): -1679.9244241881