Molecule SMILES: COC1CCC1C
Rotational constants A, B, C (GHz): 4.29391, 2.03698, 1.58001
Dipole moment mu (Debye): 0.9868
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 854.3528
Zero-point vibrational energy (Hartree): 0.1711
Internal energy at 0 K (Hartree): -310.902628
Internal energy at 298.15 K (Hartree): -310.894652
Enthalpy at 298.15 K (Hartree): -310.893708
Free energy at 298.15 K (Hartree): -310.934674
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1728.248264769
Atomization energy at 298.15 K (kcal/mol): -1740.129520175
Atomization enthalpy at 298.15 K (kcal/mol): -1750.799683211
Atomization free energy at 298.15 K (kcal/mol): -1603.985795044