Molecule SMILES: COC1CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.35089, 1.1727, 1.08501
Dipole moment mu (Debye): 1.0278
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 1199.9746
Zero-point vibrational energy (Hartree): 0.184473
Internal energy at 0 K (Hartree): -387.044899
Internal energy at 298.15 K (Hartree): -387.03724
Enthalpy at 298.15 K (Hartree): -387.036296
Free energy at 298.15 K (Hartree): -387.077115
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -2009.828495812
Atomization energy at 298.15 K (kcal/mol): -2023.6870320771
Atomization enthalpy at 298.15 K (kcal/mol): -2035.541932105
Atomization free energy at 298.15 K (kcal/mol): -1867.418465807