Molecule SMILES: CC1C(C)C11OCC=C1
Rotational constants A, B, C (GHz): 2.74051, 1.27318, 1.22423
Dipole moment mu (Debye): 1.2039
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1185.0524
Zero-point vibrational energy (Hartree): 0.181561
Internal energy at 0 K (Hartree): -387.085206
Internal energy at 298.15 K (Hartree): -387.075942
Enthalpy at 298.15 K (Hartree): -387.074998
Free energy at 298.15 K (Hartree): -387.119185
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -2035.1215010751
Atomization energy at 298.15 K (kcal/mol): -2047.9728853951
Atomization enthalpy at 298.15 K (kcal/mol): -2059.827785423
Atomization free energy at 298.15 K (kcal/mol): -1893.8177694371