Molecule SMILES: OCCC12CCC1OC2
Rotational constants A, B, C (GHz): 3.39524, 0.96332, 0.86305
Dipole moment mu (Debye): 2.239
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1400.1807
Zero-point vibrational energy (Hartree): 0.182233
Internal energy at 0 K (Hartree): -424.184703
Internal energy at 298.15 K (Hartree): -424.175586
Enthalpy at 298.15 K (Hartree): -424.174642
Free energy at 298.15 K (Hartree): -424.219144
Heat capacity at 298.15 K (cal/mol K): 33.802
Atomization energy at 0 K (kcal/mol): -1960.8809112851
Atomization energy at 298.15 K (kcal/mol): -1973.8239119191
Atomization enthalpy at 298.15 K (kcal/mol): -1985.678811947
Atomization free energy at 298.15 K (kcal/mol): -1819.611065133