Molecule SMILES: CC1OCC(C)=CC=C1
Rotational constants A, B, C (GHz): 3.08644, 1.22828, 0.92186
Dipole moment mu (Debye): 1.1018
Isotropic polarizability alpha (Bohr^3): 90.72
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1325.2323
Zero-point vibrational energy (Hartree): 0.182314
Internal energy at 0 K (Hartree): -387.103046
Internal energy at 298.15 K (Hartree): -387.093982
Enthalpy at 298.15 K (Hartree): -387.093038
Free energy at 298.15 K (Hartree): -387.136904
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -2046.3162616351
Atomization energy at 298.15 K (kcal/mol): -2059.293147755
Atomization enthalpy at 298.15 K (kcal/mol): -2071.148047783
Atomization free energy at 298.15 K (kcal/mol): -1904.936601408