Molecule SMILES: CC1CCOC11COC1
Rotational constants A, B, C (GHz): 2.49541, 1.56371, 1.16539
Dipole moment mu (Debye): 2.6965
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1128.9798
Zero-point vibrational energy (Hartree): 0.18312
Internal energy at 0 K (Hartree): -424.214456
Internal energy at 298.15 K (Hartree): -424.205844
Enthalpy at 298.15 K (Hartree): -424.2049
Free energy at 298.15 K (Hartree): -424.248016
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1979.5511865621
Atomization energy at 298.15 K (kcal/mol): -1992.8110792411
Atomization enthalpy at 298.15 K (kcal/mol): -2004.6659792691
Atomization free energy at 298.15 K (kcal/mol): -1837.728504981