Molecule SMILES: COC1CCC1C(C)C
Rotational constants A, B, C (GHz): 2.31906, 1.18098, 0.88398
Dipole moment mu (Debye): 1.0482
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1458.8034
Zero-point vibrational energy (Hartree): 0.227346
Internal energy at 0 K (Hartree): -389.48023
Internal energy at 298.15 K (Hartree): -389.46956
Enthalpy at 298.15 K (Hartree): -389.468615
Free energy at 298.15 K (Hartree): -389.515893
Heat capacity at 298.15 K (cal/mol K): 39.493
Atomization energy at 0 K (kcal/mol): -2282.3173764631
Atomization energy at 298.15 K (kcal/mol): -2297.8406941051
Atomization enthalpy at 298.15 K (kcal/mol): -2312.066950644
Atomization free energy at 298.15 K (kcal/mol): -2115.3284464371