Molecule SMILES: COC1(CC1)C1OC1C
Rotational constants A, B, C (GHz): 2.32392, 1.37007, 1.17756
Dipole moment mu (Debye): 1.1423
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1194.9157
Zero-point vibrational energy (Hartree): 0.180096
Internal energy at 0 K (Hartree): -424.181113
Internal energy at 298.15 K (Hartree): -424.171424
Enthalpy at 298.15 K (Hartree): -424.17048
Free energy at 298.15 K (Hartree): -424.215584
Heat capacity at 298.15 K (cal/mol K): 36.098
Atomization energy at 0 K (kcal/mol): -1958.6281539751
Atomization energy at 298.15 K (kcal/mol): -1971.2122194611
Atomization enthalpy at 298.15 K (kcal/mol): -1983.067119489
Atomization free energy at 298.15 K (kcal/mol): -1817.377133093