Molecule SMILES: C1OCC2(CC=CC2)O1
Rotational constants A, B, C (GHz): 3.7647, 1.2611, 1.21441
Dipole moment mu (Debye): 1.0611
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1093.483
Zero-point vibrational energy (Hartree): 0.161022
Internal energy at 0 K (Hartree): -423.036711
Internal energy at 298.15 K (Hartree): -423.029066
Enthalpy at 298.15 K (Hartree): -423.028122
Free energy at 298.15 K (Hartree): -423.069437
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1868.3572192711
Atomization energy at 298.15 K (kcal/mol): -1880.446807665
Atomization enthalpy at 298.15 K (kcal/mol): -1891.115715683
Atomization free energy at 298.15 K (kcal/mol): -1739.3821569561