Molecule SMILES: CC1(C)CC11OCC=C1
Rotational constants A, B, C (GHz): 2.97385, 1.33898, 1.14363
Dipole moment mu (Debye): 1.2835
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1179.6653
Zero-point vibrational energy (Hartree): 0.181174
Internal energy at 0 K (Hartree): -387.08692
Internal energy at 298.15 K (Hartree): -387.077834
Enthalpy at 298.15 K (Hartree): -387.07689
Free energy at 298.15 K (Hartree): -387.120379
Heat capacity at 298.15 K (cal/mol K): 34.987
Atomization energy at 0 K (kcal/mol): -2036.1970515011
Atomization energy at 298.15 K (kcal/mol): -2049.1601324231
Atomization enthalpy at 298.15 K (kcal/mol): -2061.015032451
Atomization free energy at 298.15 K (kcal/mol): -1894.5670151831