Molecule SMILES: OC1COC2CC1C2
Rotational constants A, B, C (GHz): 3.23142, 2.19458, 1.81876
Dipole moment mu (Debye): 1.5111
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 800.6323
Zero-point vibrational energy (Hartree): 0.156097
Internal energy at 0 K (Hartree): -384.919359
Internal energy at 298.15 K (Hartree): -384.912585
Enthalpy at 298.15 K (Hartree): -384.911641
Free energy at 298.15 K (Hartree): -384.949956
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1698.565834051
Atomization energy at 298.15 K (kcal/mol): -1710.312802531
Atomization enthalpy at 298.15 K (kcal/mol): -1720.389342053
Atomization free energy at 298.15 K (kcal/mol): -1577.38192348