Molecule SMILES: CC1CC2OC(C)C=C12
Rotational constants A, B, C (GHz): 3.2101, 1.22301, 1.04578
Dipole moment mu (Debye): 1.4846
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1249.3593
Zero-point vibrational energy (Hartree): 0.182271
Internal energy at 0 K (Hartree): -387.073955
Internal energy at 298.15 K (Hartree): -387.065291
Enthalpy at 298.15 K (Hartree): -387.064347
Free energy at 298.15 K (Hartree): -387.107124
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -2028.0613973161
Atomization energy at 298.15 K (kcal/mol): -2041.2892870361
Atomization enthalpy at 298.15 K (kcal/mol): -2053.144187064
Atomization free energy at 298.15 K (kcal/mol): -1886.249383388