Molecule SMILES: CC1OC2(C)CC=CC12
Rotational constants A, B, C (GHz): 2.28596, 1.81166, 1.29717
Dipole moment mu (Debye): 1.4087
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1081.3489
Zero-point vibrational energy (Hartree): 0.182562
Internal energy at 0 K (Hartree): -387.102121
Internal energy at 298.15 K (Hartree): -387.093677
Enthalpy at 298.15 K (Hartree): -387.092733
Free energy at 298.15 K (Hartree): -387.134684
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -2045.7358158101
Atomization energy at 298.15 K (kcal/mol): -2059.10175751
Atomization enthalpy at 298.15 K (kcal/mol): -2070.956657538
Atomization free energy at 298.15 K (kcal/mol): -1903.543531428