Molecule SMILES: C1CC11CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.47016, 1.54928, 1.45067
Dipole moment mu (Debye): 1.6279
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 976.4217
Zero-point vibrational energy (Hartree): 0.161049
Internal energy at 0 K (Hartree): -385.839216
Internal energy at 298.15 K (Hartree): -385.83242
Enthalpy at 298.15 K (Hartree): -385.831476
Free energy at 298.15 K (Hartree): -385.870218
Heat capacity at 298.15 K (cal/mol K): 28.636
Atomization energy at 0 K (kcal/mol): -1881.1031820791
Atomization energy at 298.15 K (kcal/mol): -1893.7261531231
Atomization enthalpy at 298.15 K (kcal/mol): -1904.395061141
Atomization free energy at 298.15 K (kcal/mol): -1751.3023179201