Molecule SMILES: OC1C2CCCC12
Rotational constants A, B, C (GHz): 3.83868, 2.65663, 2.58078
Dipole moment mu (Debye): 1.3047
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 654.6899
Zero-point vibrational energy (Hartree): 0.150701
Internal energy at 0 K (Hartree): -309.714859
Internal energy at 298.15 K (Hartree): -309.708461
Enthalpy at 298.15 K (Hartree): -309.707516
Free energy at 298.15 K (Hartree): -309.744759
Heat capacity at 298.15 K (cal/mol K): 25.055
Atomization energy at 0 K (kcal/mol): -1610.764147262
Atomization energy at 298.15 K (kcal/mol): -1621.858506382
Atomization enthalpy at 298.15 K (kcal/mol): -1631.342049899
Atomization free energy at 298.15 K (kcal/mol): -1498.526004995