Molecule SMILES: OCC1C(O)C1CO
Rotational constants A, B, C (GHz): 3.55052, 1.35488, 1.25821
Dipole moment mu (Debye): 3.7389
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1029.979
Zero-point vibrational energy (Hartree): 0.153888
Internal energy at 0 K (Hartree): -422.040958
Internal energy at 298.15 K (Hartree): -422.032381
Enthalpy at 298.15 K (Hartree): -422.031437
Free energy at 298.15 K (Hartree): -422.074337
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1638.1944481791
Atomization energy at 298.15 K (kcal/mol): -1648.809390423
Atomization enthalpy at 298.15 K (kcal/mol): -1658.885929945
Atomization free energy at 298.15 K (kcal/mol): -1518.5002439741