Molecule SMILES: CCC1OC1C1COC1
Rotational constants A, B, C (GHz): 4.2132, 0.7912, 0.73637
Dipole moment mu (Debye): 2.1143
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1609.9505
Zero-point vibrational energy (Hartree): 0.181542
Internal energy at 0 K (Hartree): -424.184005
Internal energy at 298.15 K (Hartree): -424.174445
Enthalpy at 298.15 K (Hartree): -424.173501
Free energy at 298.15 K (Hartree): -424.220275
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1960.4429100031
Atomization energy at 298.15 K (kcal/mol): -1973.10792415
Atomization enthalpy at 298.15 K (kcal/mol): -1984.962824178
Atomization free energy at 298.15 K (kcal/mol): -1820.320777812