Molecule SMILES: COC1CCC11CCO1
Rotational constants A, B, C (GHz): 2.60671, 1.31224, 1.04153
Dipole moment mu (Debye): 1.4778
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1245.9022
Zero-point vibrational energy (Hartree): 0.18189
Internal energy at 0 K (Hartree): -424.190054
Internal energy at 298.15 K (Hartree): -424.180961
Enthalpy at 298.15 K (Hartree): -424.180017
Free energy at 298.15 K (Hartree): -424.224379
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1964.238711944
Atomization energy at 298.15 K (kcal/mol): -1977.1967727941
Atomization enthalpy at 298.15 K (kcal/mol): -1989.051672822
Atomization free energy at 298.15 K (kcal/mol): -1822.8960747481