Molecule SMILES: OC1C2C1C1C(O)C21
Rotational constants A, B, C (GHz): 3.96951, 1.75822, 1.492
Dipole moment mu (Debye): 2.6187
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 862.7913
Zero-point vibrational energy (Hartree): 0.129721
Internal energy at 0 K (Hartree): -383.642507
Internal energy at 298.15 K (Hartree): -383.635338
Enthalpy at 298.15 K (Hartree): -383.634393
Free energy at 298.15 K (Hartree): -383.673367
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1525.1813322971
Atomization energy at 298.15 K (kcal/mol): -1534.9033292341
Atomization enthalpy at 298.15 K (kcal/mol): -1543.793249237
Atomization free energy at 298.15 K (kcal/mol): -1417.5334183651