Molecule SMILES: COC1C2CC1C2OC
Rotational constants A, B, C (GHz): 3.02989, 1.09427, 0.93704
Dipole moment mu (Debye): 1.7338
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1350.1643
Zero-point vibrational energy (Hartree): 0.181715
Internal energy at 0 K (Hartree): -424.151282
Internal energy at 298.15 K (Hartree): -424.142159
Enthalpy at 298.15 K (Hartree): -424.141215
Free energy at 298.15 K (Hartree): -424.185572
Heat capacity at 298.15 K (cal/mol K): 33.71
Atomization energy at 0 K (kcal/mol): -1939.9089329961
Atomization energy at 298.15 K (kcal/mol): -1952.8481685761
Atomization enthalpy at 298.15 K (kcal/mol): -1964.703068604
Atomization free energy at 298.15 K (kcal/mol): -1798.5443329851