Molecule SMILES: OC12CCC1CCOC2
Rotational constants A, B, C (GHz): 2.33178, 1.67511, 1.34951
Dipole moment mu (Debye): 1.4252
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1059.5146
Zero-point vibrational energy (Hartree): 0.184343
Internal energy at 0 K (Hartree): -424.22119
Internal energy at 298.15 K (Hartree): -424.213123
Enthalpy at 298.15 K (Hartree): -424.212179
Free energy at 298.15 K (Hartree): -424.253262
Heat capacity at 298.15 K (cal/mol K): 32.637
Atomization energy at 0 K (kcal/mol): -1983.776832168
Atomization energy at 298.15 K (kcal/mol): -1997.378717252
Atomization enthalpy at 298.15 K (kcal/mol): -2009.23361728
Atomization free energy at 298.15 K (kcal/mol): -1841.020417195