Molecule SMILES: CC1CCOCC11CO1
Rotational constants A, B, C (GHz): 2.32511, 1.65951, 1.1112
Dipole moment mu (Debye): 1.6318
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1144.184
Zero-point vibrational energy (Hartree): 0.183602
Internal energy at 0 K (Hartree): -424.216888
Internal energy at 298.15 K (Hartree): -424.208563
Enthalpy at 298.15 K (Hartree): -424.207619
Free energy at 298.15 K (Hartree): -424.249423
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1981.0772884501
Atomization energy at 298.15 K (kcal/mol): -1994.5172762121
Atomization enthalpy at 298.15 K (kcal/mol): -2006.3721762401
Atomization free energy at 298.15 K (kcal/mol): -1838.611410144