Molecule SMILES: C1C2CC3COCC2C13
Rotational constants A, B, C (GHz): 2.99368, 1.79501, 1.5624
Dipole moment mu (Debye): 1.2412
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 949.867
Zero-point vibrational energy (Hartree): 0.187836
Internal energy at 0 K (Hartree): -387.087531
Internal energy at 298.15 K (Hartree): -387.081084
Enthalpy at 298.15 K (Hartree): -387.08014
Free energy at 298.15 K (Hartree): -387.117901
Heat capacity at 298.15 K (cal/mol K): 28.137
Atomization energy at 0 K (kcal/mol): -2036.5804595001
Atomization energy at 298.15 K (kcal/mol): -2051.199536673
Atomization enthalpy at 298.15 K (kcal/mol): -2063.054436701
Atomization free energy at 298.15 K (kcal/mol): -1893.0120478811