Molecule SMILES: OCC1(O)C2CC=CC12
Rotational constants A, B, C (GHz): 2.79746, 1.3694, 1.2012
Dipole moment mu (Debye): 2.0942
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1106.5941
Zero-point vibrational energy (Hartree): 0.159412
Internal energy at 0 K (Hartree): -423.011662
Internal energy at 298.15 K (Hartree): -423.003268
Enthalpy at 298.15 K (Hartree): -423.002323
Free energy at 298.15 K (Hartree): -423.044326
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -1852.6387463301
Atomization energy at 298.15 K (kcal/mol): -1864.258330483
Atomization enthalpy at 298.15 K (kcal/mol): -1874.926610992
Atomization free energy at 298.15 K (kcal/mol): -1723.624778457