Molecule SMILES: CC1(C)CC=CC2OC12
Rotational constants A, B, C (GHz): 2.44688, 1.65566, 1.36446
Dipole moment mu (Debye): 1.7055
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1063.2473
Zero-point vibrational energy (Hartree): 0.182643
Internal energy at 0 K (Hartree): -387.094455
Internal energy at 298.15 K (Hartree): -387.085975
Enthalpy at 298.15 K (Hartree): -387.085031
Free energy at 298.15 K (Hartree): -387.126761
Heat capacity at 298.15 K (cal/mol K): 34.039
Atomization energy at 0 K (kcal/mol): -2040.925331816
Atomization energy at 298.15 K (kcal/mol): -2054.2686831921
Atomization enthalpy at 298.15 K (kcal/mol): -2066.12358322
Atomization free energy at 298.15 K (kcal/mol): -1898.5717776211