Molecule SMILES: CC1C2COC11COC21
Rotational constants A, B, C (GHz): 2.71563, 1.75392, 1.55718
Dipole moment mu (Debye): 1.073
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 954.8328
Zero-point vibrational energy (Hartree): 0.160316
Internal energy at 0 K (Hartree): -422.935714
Internal energy at 298.15 K (Hartree): -422.928521
Enthalpy at 298.15 K (Hartree): -422.927577
Free energy at 298.15 K (Hartree): -422.966869
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1804.9806927981
Atomization energy at 298.15 K (kcal/mol): -1817.35391526
Atomization enthalpy at 298.15 K (kcal/mol): -1828.022823278
Atomization free energy at 298.15 K (kcal/mol): -1675.019813844