Molecule SMILES: C1CC23OC(CC=C2)C13
Rotational constants A, B, C (GHz): 3.0425, 1.74984, 1.56762
Dipole moment mu (Debye): 1.8159
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 940.3628
Zero-point vibrational energy (Hartree): 0.161139
Internal energy at 0 K (Hartree): -385.78453
Internal energy at 298.15 K (Hartree): -385.777822
Enthalpy at 298.15 K (Hartree): -385.776878
Free energy at 298.15 K (Hartree): -385.815049
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1846.7872249051
Atomization energy at 298.15 K (kcal/mol): -1859.465416741
Atomization enthalpy at 298.15 K (kcal/mol): -1870.134324759
Atomization free energy at 298.15 K (kcal/mol): -1716.683273899