Molecule SMILES: CC12CC(CCO1)C=C2
Rotational constants A, B, C (GHz): 2.60082, 1.81273, 1.5122
Dipole moment mu (Debye): 1.2944
Isotropic polarizability alpha (Bohr^3): 82.0
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 993.6224
Zero-point vibrational energy (Hartree): 0.185066
Internal energy at 0 K (Hartree): -387.10813
Internal energy at 298.15 K (Hartree): -387.100625
Enthalpy at 298.15 K (Hartree): -387.099681
Free energy at 298.15 K (Hartree): -387.139312
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -2049.5065173911
Atomization energy at 298.15 K (kcal/mol): -2063.4616900421
Atomization enthalpy at 298.15 K (kcal/mol): -2075.31659007
Atomization free energy at 298.15 K (kcal/mol): -1906.4476430801