Molecule SMILES: C1C2CC1OCC2
Rotational constants A, B, C (GHz): 3.95648, 3.33171, 2.6153
Dipole moment mu (Debye): 1.418
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 613.3067
Zero-point vibrational energy (Hartree): 0.151737
Internal energy at 0 K (Hartree): -309.704732
Internal energy at 298.15 K (Hartree): -309.699163
Enthalpy at 298.15 K (Hartree): -309.698219
Free energy at 298.15 K (Hartree): -309.733687
Heat capacity at 298.15 K (cal/mol K): 22.921
Atomization energy at 0 K (kcal/mol): -1604.409363619
Atomization energy at 298.15 K (kcal/mol): -1616.0239277
Atomization enthalpy at 298.15 K (kcal/mol): -1625.508098726
Atomization free energy at 298.15 K (kcal/mol): -1491.578225347