Molecule SMILES: CC1CCC(O)COC1
Rotational constants A, B, C (GHz): 2.82089, 1.14343, 0.87431
Dipole moment mu (Debye): 0.6109
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1383.53
Zero-point vibrational energy (Hartree): 0.206814
Internal energy at 0 K (Hartree): -425.429101
Internal energy at 298.15 K (Hartree): -425.419696
Enthalpy at 298.15 K (Hartree): -425.418752
Free energy at 298.15 K (Hartree): -425.463279
Heat capacity at 298.15 K (cal/mol K): 36.257
Atomization energy at 0 K (kcal/mol): -2113.9002359531
Atomization energy at 298.15 K (kcal/mol): -2128.4396194831
Atomization enthalpy at 298.15 K (kcal/mol): -2141.480511521
Atomization free energy at 298.15 K (kcal/mol): -1959.0943931621