Molecule SMILES: CC1CC2=CC(C)OC12
Rotational constants A, B, C (GHz): 2.91102, 1.38006, 1.2237
Dipole moment mu (Debye): 1.2375
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1142.8635
Zero-point vibrational energy (Hartree): 0.182282
Internal energy at 0 K (Hartree): -387.073104
Internal energy at 298.15 K (Hartree): -387.064445
Enthalpy at 298.15 K (Hartree): -387.063501
Free energy at 298.15 K (Hartree): -387.106187
Heat capacity at 298.15 K (cal/mol K): 33.582
Atomization energy at 0 K (kcal/mol): -2027.5273871571
Atomization energy at 298.15 K (kcal/mol): -2040.7584144221
Atomization enthalpy at 298.15 K (kcal/mol): -2052.61331445
Atomization free energy at 298.15 K (kcal/mol): -1885.6614074551