Molecule SMILES: OC12CCC3OC1C23O
Rotational constants A, B, C (GHz): 2.2848, 1.91212, 1.56537
Dipole moment mu (Debye): 0.6258
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 929.3567
Zero-point vibrational energy (Hartree): 0.135802
Internal energy at 0 K (Hartree): -458.911037
Internal energy at 298.15 K (Hartree): -458.903407
Enthalpy at 298.15 K (Hartree): -458.902462
Free energy at 298.15 K (Hartree): -458.942537
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1653.1624203561
Atomization energy at 298.15 K (kcal/mol): -1663.483688388
Atomization enthalpy at 298.15 K (kcal/mol): -1672.965976887
Atomization free energy at 298.15 K (kcal/mol): -1536.5329701071