Molecule SMILES: CCOC1C2CC1C2O
Rotational constants A, B, C (GHz): 3.7928, 0.92017, 0.83635
Dipole moment mu (Debye): 1.9112
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1464.779
Zero-point vibrational energy (Hartree): 0.181891
Internal energy at 0 K (Hartree): -424.165273
Internal energy at 298.15 K (Hartree): -424.156204
Enthalpy at 298.15 K (Hartree): -424.15526
Free energy at 298.15 K (Hartree): -424.199565
Heat capacity at 298.15 K (cal/mol K): 34.239
Atomization energy at 0 K (kcal/mol): -1948.6884114151
Atomization energy at 298.15 K (kcal/mol): -1961.661532481
Atomization enthalpy at 298.15 K (kcal/mol): -1973.516432509
Atomization free energy at 298.15 K (kcal/mol): -1807.3250664221