Molecule SMILES: c1coc2c1CCC2
Rotational constants A, B, C (GHz): 4.60866, 2.0128, 1.44374
Dipole moment mu (Debye): 0.786
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 846.2368
Zero-point vibrational energy (Hartree): 0.13398
Internal energy at 0 K (Hartree): -346.641032
Internal energy at 298.15 K (Hartree): -346.634821
Enthalpy at 298.15 K (Hartree): -346.633877
Free energy at 298.15 K (Hartree): -346.671367
Heat capacity at 298.15 K (cal/mol K): 24.352
Atomization energy at 0 K (kcal/mol): -1660.931609285
Atomization energy at 298.15 K (kcal/mol): -1671.2553873531
Atomization enthalpy at 298.15 K (kcal/mol): -1680.145934865
Atomization free energy at 298.15 K (kcal/mol): -1553.2102768