Molecule SMILES: CCC1OC2CCC2O1
Rotational constants A, B, C (GHz): 2.93172, 1.27865, 1.20186
Dipole moment mu (Debye): 1.1046
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1174.0744
Zero-point vibrational energy (Hartree): 0.182907
Internal energy at 0 K (Hartree): -424.225621
Internal energy at 298.15 K (Hartree): -424.216998
Enthalpy at 298.15 K (Hartree): -424.216054
Free energy at 298.15 K (Hartree): -424.259613
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1986.5573245471
Atomization energy at 298.15 K (kcal/mol): -1999.810314627
Atomization enthalpy at 298.15 K (kcal/mol): -2011.665214655
Atomization free energy at 298.15 K (kcal/mol): -1845.005726854