Molecule SMILES: OCC(O)C1C2CCC12
Rotational constants A, B, C (GHz): 3.27446, 0.98496, 0.92265
Dipole moment mu (Debye): 2.7795
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1362.4305
Zero-point vibrational energy (Hartree): 0.182812
Internal energy at 0 K (Hartree): -424.184768
Internal energy at 298.15 K (Hartree): -424.175665
Enthalpy at 298.15 K (Hartree): -424.174721
Free energy at 298.15 K (Hartree): -424.219396
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -1960.9216993701
Atomization energy at 298.15 K (kcal/mol): -1973.87348513
Atomization enthalpy at 298.15 K (kcal/mol): -1985.728385158
Atomization free energy at 298.15 K (kcal/mol): -1819.769197401