Molecule SMILES: O=CC1=CCC2CC12
Rotational constants A, B, C (GHz): 4.2601, 1.67436, 1.31218
Dipole moment mu (Debye): 3.4233
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 922.9412
Zero-point vibrational energy (Hartree): 0.131558
Internal energy at 0 K (Hartree): -346.618288
Internal energy at 298.15 K (Hartree): -346.611543
Enthalpy at 298.15 K (Hartree): -346.610599
Free energy at 298.15 K (Hartree): -346.649252
Heat capacity at 298.15 K (cal/mol K): 25.961
Atomization energy at 0 K (kcal/mol): -1646.659544589
Atomization energy at 298.15 K (kcal/mol): -1656.648232851
Atomization enthalpy at 298.15 K (kcal/mol): -1665.538780363
Atomization free energy at 298.15 K (kcal/mol): -1539.332915265