Molecule SMILES: C1CC2CC3OC(C2)C13
Rotational constants A, B, C (GHz): 2.62961, 1.90262, 1.77847
Dipole moment mu (Debye): 1.8136
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 919.3367
Zero-point vibrational energy (Hartree): 0.188036
Internal energy at 0 K (Hartree): -387.105699
Internal energy at 298.15 K (Hartree): -387.099218
Enthalpy at 298.15 K (Hartree): -387.098274
Free energy at 298.15 K (Hartree): -387.136157
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -2047.9810430121
Atomization energy at 298.15 K (kcal/mol): -2062.5787848791
Atomization enthalpy at 298.15 K (kcal/mol): -2074.433684907
Atomization free energy at 298.15 K (kcal/mol): -1904.4678521851