Molecule SMILES: CC1C2OCC(C)=CC12
Rotational constants A, B, C (GHz): 2.84461, 1.31545, 1.17612
Dipole moment mu (Debye): 1.2305
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1184.568
Zero-point vibrational energy (Hartree): 0.182655
Internal energy at 0 K (Hartree): -387.087335
Internal energy at 298.15 K (Hartree): -387.078487
Enthalpy at 298.15 K (Hartree): -387.077543
Free energy at 298.15 K (Hartree): -387.120596
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -2036.457467736
Atomization energy at 298.15 K (kcal/mol): -2049.5698958
Atomization enthalpy at 298.15 K (kcal/mol): -2061.424795828
Atomization free energy at 298.15 K (kcal/mol): -1894.703184636