Molecule SMILES: COC1CC11CCCO1
Rotational constants A, B, C (GHz): 3.55337, 1.03814, 0.96191
Dipole moment mu (Debye): 0.7411
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1337.8928
Zero-point vibrational energy (Hartree): 0.182269
Internal energy at 0 K (Hartree): -424.204492
Internal energy at 298.15 K (Hartree): -424.195431
Enthalpy at 298.15 K (Hartree): -424.194487
Free energy at 298.15 K (Hartree): -424.238914
Heat capacity at 298.15 K (cal/mol K): 33.662
Atomization energy at 0 K (kcal/mol): -1973.2986868861
Atomization energy at 298.15 K (kcal/mol): -1986.2768280241
Atomization enthalpy at 298.15 K (kcal/mol): -1998.131728052
Atomization free energy at 298.15 K (kcal/mol): -1832.0169180631