Molecule SMILES: CC1C2OC2C11COC1
Rotational constants A, B, C (GHz): 2.77954, 1.45236, 1.23766
Dipole moment mu (Debye): 2.2086
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1078.7327
Zero-point vibrational energy (Hartree): 0.158521
Internal energy at 0 K (Hartree): -422.960324
Internal energy at 298.15 K (Hartree): -422.952133
Enthalpy at 298.15 K (Hartree): -422.951189
Free energy at 298.15 K (Hartree): -422.993375
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1820.4236892881
Atomization energy at 298.15 K (kcal/mol): -1832.170657768
Atomization enthalpy at 298.15 K (kcal/mol): -1842.839565786
Atomization free energy at 298.15 K (kcal/mol): -1691.652567398