Molecule SMILES: OC1CC2CCOCC12
Rotational constants A, B, C (GHz): 2.43925, 1.67639, 1.39195
Dipole moment mu (Debye): 2.6855
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1036.734
Zero-point vibrational energy (Hartree): 0.185566
Internal energy at 0 K (Hartree): -424.217948
Internal energy at 298.15 K (Hartree): -424.210207
Enthalpy at 298.15 K (Hartree): -424.209262
Free energy at 298.15 K (Hartree): -424.24997
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1981.74244799
Atomization energy at 298.15 K (kcal/mol): -1995.5489010081
Atomization enthalpy at 298.15 K (kcal/mol): -2007.4031735271
Atomization free energy at 298.15 K (kcal/mol): -1838.954657567