Molecule SMILES: OCC12CCC1OCO2
Rotational constants A, B, C (GHz): 2.6898, 1.49961, 1.21571
Dipole moment mu (Debye): 1.1061
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1076.139
Zero-point vibrational energy (Hartree): 0.159987
Internal energy at 0 K (Hartree): -460.148035
Internal energy at 298.15 K (Hartree): -460.139852
Enthalpy at 298.15 K (Hartree): -460.138908
Free energy at 298.15 K (Hartree): -460.18112
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1801.5381784241
Atomization energy at 298.15 K (kcal/mol): -1813.289539467
Atomization enthalpy at 298.15 K (kcal/mol): -1823.958447485
Atomization free energy at 298.15 K (kcal/mol): -1672.5323681681