Molecule SMILES: OCC1CC(=O)C1O
Rotational constants A, B, C (GHz): 3.13773, 1.57262, 1.27568
Dipole moment mu (Debye): 1.5225
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 970.0381
Zero-point vibrational energy (Hartree): 0.128559
Internal energy at 0 K (Hartree): -420.868597
Internal energy at 298.15 K (Hartree): -420.860131
Enthalpy at 298.15 K (Hartree): -420.859187
Free energy at 298.15 K (Hartree): -420.901765
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1530.3789893441
Atomization energy at 298.15 K (kcal/mol): -1539.286479599
Atomization enthalpy at 298.15 K (kcal/mol): -1548.177027111
Atomization free energy at 298.15 K (kcal/mol): -1423.923342512