Molecule SMILES: CC1C=CC2CC12O
Rotational constants A, B, C (GHz): 2.62175, 2.4694, 1.65835
Dipole moment mu (Debye): 1.2911
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 850.9619
Zero-point vibrational energy (Hartree): 0.153847
Internal energy at 0 K (Hartree): -347.79895
Internal energy at 298.15 K (Hartree): -347.791419
Enthalpy at 298.15 K (Hartree): -347.790475
Free energy at 298.15 K (Hartree): -347.8301
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1759.683955633
Atomization energy at 298.15 K (kcal/mol): -1770.9565273091
Atomization enthalpy at 298.15 K (kcal/mol): -1781.033066831
Atomization free energy at 298.15 K (kcal/mol): -1639.1030812111