Molecule SMILES: CC1C(C)=CC2CC12O
Rotational constants A, B, C (GHz): 2.53429, 1.49591, 1.15453
Dipole moment mu (Debye): 1.3819
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1158.0008
Zero-point vibrational energy (Hartree): 0.181533
Internal energy at 0 K (Hartree): -387.094811
Internal energy at 298.15 K (Hartree): -387.085683
Enthalpy at 298.15 K (Hartree): -387.084738
Free energy at 298.15 K (Hartree): -387.127862
Heat capacity at 298.15 K (cal/mol K): 35.824
Atomization energy at 0 K (kcal/mol): -2041.1487250201
Atomization energy at 298.15 K (kcal/mol): -2054.0854505641
Atomization enthalpy at 298.15 K (kcal/mol): -2065.939723083
Atomization free energy at 298.15 K (kcal/mol): -1899.2626650301