Molecule SMILES: COC1C2C3CCC1C23
Rotational constants A, B, C (GHz): 2.93948, 1.50511, 1.33941
Dipole moment mu (Debye): 1.051
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1069.0277
Zero-point vibrational energy (Hartree): 0.184697
Internal energy at 0 K (Hartree): -387.065609
Internal energy at 298.15 K (Hartree): -387.057772
Enthalpy at 298.15 K (Hartree): -387.056828
Free energy at 298.15 K (Hartree): -387.097924
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -2022.824207202
Atomization energy at 298.15 K (kcal/mol): -2036.5710468651
Atomization enthalpy at 298.15 K (kcal/mol): -2048.425946893
Atomization free energy at 298.15 K (kcal/mol): -1880.476300588