Molecule SMILES: C1C2CC11OCC3C2C13
Rotational constants A, B, C (GHz): 3.06633, 2.08678, 1.72331
Dipole moment mu (Debye): 1.5101
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 858.8113
Zero-point vibrational energy (Hartree): 0.161801
Internal energy at 0 K (Hartree): -385.750686
Internal energy at 298.15 K (Hartree): -385.744641
Enthalpy at 298.15 K (Hartree): -385.743697
Free energy at 298.15 K (Hartree): -385.780467
Heat capacity at 298.15 K (cal/mol K): 27.547
Atomization energy at 0 K (kcal/mol): -1825.549810309
Atomization energy at 298.15 K (kcal/mol): -1838.6440406121
Atomization enthalpy at 298.15 K (kcal/mol): -1849.31294863
Atomization free energy at 298.15 K (kcal/mol): -1694.982757661