Molecule SMILES: OC1COC2CC=CC12
Rotational constants A, B, C (GHz): 2.68347, 1.71079, 1.24543
Dipole moment mu (Debye): 0.9713
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1031.9387
Zero-point vibrational energy (Hartree): 0.161388
Internal energy at 0 K (Hartree): -423.037929
Internal energy at 298.15 K (Hartree): -423.030231
Enthalpy at 298.15 K (Hartree): -423.029287
Free energy at 298.15 K (Hartree): -423.070282
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1869.1215252331
Atomization energy at 298.15 K (kcal/mol): -1881.17785565
Atomization enthalpy at 298.15 K (kcal/mol): -1891.846763668
Atomization free energy at 298.15 K (kcal/mol): -1739.9124020611