Molecule SMILES: OCC1CC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.1285, 1.17624, 1.11349
Dipole moment mu (Debye): 2.0361
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1168.6685
Zero-point vibrational energy (Hartree): 0.159818
Internal energy at 0 K (Hartree): -460.137781
Internal energy at 298.15 K (Hartree): -460.12943
Enthalpy at 298.15 K (Hartree): -460.128485
Free energy at 298.15 K (Hartree): -460.171014
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1795.1037011381
Atomization energy at 298.15 K (kcal/mol): -1806.7496406691
Atomization enthalpy at 298.15 K (kcal/mol): -1817.4179211781
Atomization free energy at 298.15 K (kcal/mol): -1666.1907622141