Molecule SMILES: OCC1COC2CC1C2
Rotational constants A, B, C (GHz): 3.2602, 1.22908, 1.0706
Dipole moment mu (Debye): 2.6183
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1191.4275
Zero-point vibrational energy (Hartree): 0.184658
Internal energy at 0 K (Hartree): -424.204101
Internal energy at 298.15 K (Hartree): -424.195998
Enthalpy at 298.15 K (Hartree): -424.195054
Free energy at 298.15 K (Hartree): -424.236633
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1973.053330867
Atomization energy at 298.15 K (kcal/mol): -1986.632625627
Atomization enthalpy at 298.15 K (kcal/mol): -1998.487525655
Atomization free energy at 298.15 K (kcal/mol): -1830.585570034