Molecule SMILES: C1CC1C1CC2OC2C1
Rotational constants A, B, C (GHz): 3.47706, 1.15364, 1.08258
Dipole moment mu (Debye): 1.7504
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1218.4006
Zero-point vibrational energy (Hartree): 0.184287
Internal energy at 0 K (Hartree): -387.0739
Internal energy at 298.15 K (Hartree): -387.065995
Enthalpy at 298.15 K (Hartree): -387.065051
Free energy at 298.15 K (Hartree): -387.106488
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -2028.026884321
Atomization energy at 298.15 K (kcal/mol): -2041.7310533721
Atomization enthalpy at 298.15 K (kcal/mol): -2053.5859534
Atomization free energy at 298.15 K (kcal/mol): -1885.8502876641