Molecule SMILES: OCC1OCC1CC=O
Rotational constants A, B, C (GHz): 3.51352, 0.82268, 0.73377
Dipole moment mu (Debye): 1.915
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1528.9228
Zero-point vibrational energy (Hartree): 0.1576
Internal energy at 0 K (Hartree): -460.140781
Internal energy at 298.15 K (Hartree): -460.131226
Enthalpy at 298.15 K (Hartree): -460.130282
Free energy at 298.15 K (Hartree): -460.176913
Heat capacity at 298.15 K (cal/mol K): 33.259
Atomization energy at 0 K (kcal/mol): -1796.9862281381
Atomization energy at 298.15 K (kcal/mol): -1807.8766468331
Atomization enthalpy at 298.15 K (kcal/mol): -1818.545554851
Atomization free energy at 298.15 K (kcal/mol): -1669.8924378051