Molecule SMILES: C1C2CC3CCOC2C13
Rotational constants A, B, C (GHz): 2.91789, 1.82901, 1.56507
Dipole moment mu (Debye): 1.2881
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 951.0891
Zero-point vibrational energy (Hartree): 0.188067
Internal energy at 0 K (Hartree): -387.088562
Internal energy at 298.15 K (Hartree): -387.082104
Enthalpy at 298.15 K (Hartree): -387.08116
Free energy at 298.15 K (Hartree): -387.118975
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -2037.2274212791
Atomization energy at 298.15 K (kcal/mol): -2051.8395958531
Atomization enthalpy at 298.15 K (kcal/mol): -2063.694495881
Atomization free energy at 298.15 K (kcal/mol): -1893.6859925471