Molecule SMILES: OC1CC2CCCOC12
Rotational constants A, B, C (GHz): 2.24021, 1.78297, 1.45751
Dipole moment mu (Debye): 2.2797
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1025.1791
Zero-point vibrational energy (Hartree): 0.184692
Internal energy at 0 K (Hartree): -424.212206
Internal energy at 298.15 K (Hartree): -424.203997
Enthalpy at 298.15 K (Hartree): -424.203052
Free energy at 298.15 K (Hartree): -424.244835
Heat capacity at 298.15 K (cal/mol K): 32.303
Atomization energy at 0 K (kcal/mol): -1978.1392913121
Atomization energy at 298.15 K (kcal/mol): -1991.6520701181
Atomization enthalpy at 298.15 K (kcal/mol): -2003.506342637
Atomization free energy at 298.15 K (kcal/mol): -1835.7323988521