Molecule SMILES: COC1C(C)C1C(C)C
Rotational constants A, B, C (GHz): 2.25679, 1.16258, 0.91125
Dipole moment mu (Debye): 1.1341
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1454.4515
Zero-point vibrational energy (Hartree): 0.226249
Internal energy at 0 K (Hartree): -389.475765
Internal energy at 298.15 K (Hartree): -389.464468
Enthalpy at 298.15 K (Hartree): -389.463524
Free energy at 298.15 K (Hartree): -389.512156
Heat capacity at 298.15 K (cal/mol K): 41.089
Atomization energy at 0 K (kcal/mol): -2279.5155487781
Atomization energy at 298.15 K (kcal/mol): -2294.6454182771
Atomization enthalpy at 298.15 K (kcal/mol): -2308.872302325
Atomization free energy at 298.15 K (kcal/mol): -2112.9834453041