Molecule SMILES: COC1C2CC(C)=CC12
Rotational constants A, B, C (GHz): 2.56428, 1.36616, 1.17224
Dipole moment mu (Debye): 0.6771
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1189.7167
Zero-point vibrational energy (Hartree): 0.182284
Internal energy at 0 K (Hartree): -387.082749
Internal energy at 298.15 K (Hartree): -387.073819
Enthalpy at 298.15 K (Hartree): -387.072875
Free energy at 298.15 K (Hartree): -387.116294
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -2033.579711462
Atomization energy at 298.15 K (kcal/mol): -2046.640683788
Atomization enthalpy at 298.15 K (kcal/mol): -2058.495583816
Atomization free energy at 298.15 K (kcal/mol): -1892.003640918