Molecule SMILES: CC1OC2C1OCC2C
Rotational constants A, B, C (GHz): 3.25135, 1.36355, 1.18854
Dipole moment mu (Debye): 0.8254
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1139.3892
Zero-point vibrational energy (Hartree): 0.183068
Internal energy at 0 K (Hartree): -424.225453
Internal energy at 298.15 K (Hartree): -424.216865
Enthalpy at 298.15 K (Hartree): -424.215921
Free energy at 298.15 K (Hartree): -424.25847
Heat capacity at 298.15 K (cal/mol K): 32.894
Atomization energy at 0 K (kcal/mol): -1986.4519030351
Atomization energy at 298.15 K (kcal/mol): -1999.72685593
Atomization enthalpy at 298.15 K (kcal/mol): -2011.581755958
Atomization free energy at 298.15 K (kcal/mol): -1844.2884840671