Molecule SMILES: C1C2CCCOCOC12
Rotational constants A, B, C (GHz): 2.22722, 1.87305, 1.31863
Dipole moment mu (Debye): 0.508
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1051.6166
Zero-point vibrational energy (Hartree): 0.185448
Internal energy at 0 K (Hartree): -424.201938
Internal energy at 298.15 K (Hartree): -424.194097
Enthalpy at 298.15 K (Hartree): -424.193153
Free energy at 298.15 K (Hartree): -424.234056
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1971.6960289001
Atomization energy at 298.15 K (kcal/mol): -1985.4397310181
Atomization enthalpy at 298.15 K (kcal/mol): -1997.294631046
Atomization free energy at 298.15 K (kcal/mol): -1828.9684793411