Molecule SMILES: CCC1COCC1C
Rotational constants A, B, C (GHz): 2.72786, 1.6842, 1.14482
Dipole moment mu (Debye): 1.5852
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1120.3838
Zero-point vibrational energy (Hartree): 0.201281
Internal energy at 0 K (Hartree): -350.217049
Internal energy at 298.15 K (Hartree): -350.208264
Enthalpy at 298.15 K (Hartree): -350.20732
Free energy at 298.15 K (Hartree): -350.250683
Heat capacity at 298.15 K (cal/mol K): 32.854
Atomization energy at 0 K (kcal/mol): -2021.359601196
Atomization energy at 298.15 K (kcal/mol): -2035.399487562
Atomization enthalpy at 298.15 K (kcal/mol): -2047.848011104
Atomization free energy at 298.15 K (kcal/mol): -1875.595535586