Molecule SMILES: COC1C2CC1(C)C=C2
Rotational constants A, B, C (GHz): 2.57153, 1.51924, 1.1918
Dipole moment mu (Debye): 0.9564
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1141.331
Zero-point vibrational energy (Hartree): 0.182054
Internal energy at 0 K (Hartree): -387.052779
Internal energy at 298.15 K (Hartree): -387.044081
Enthalpy at 298.15 K (Hartree): -387.043137
Free energy at 298.15 K (Hartree): -387.085844
Heat capacity at 298.15 K (cal/mol K): 33.899
Atomization energy at 0 K (kcal/mol): -2014.773266732
Atomization energy at 298.15 K (kcal/mol): -2027.9798211461
Atomization enthalpy at 298.15 K (kcal/mol): -2039.834721174
Atomization free energy at 298.15 K (kcal/mol): -1872.895991868