Molecule SMILES: CC1(O)C(O)CCC1=O
Rotational constants A, B, C (GHz): 2.21083, 1.65518, 1.2119
Dipole moment mu (Debye): 1.3085
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1081.3339
Zero-point vibrational energy (Hartree): 0.157623
Internal energy at 0 K (Hartree): -460.196573
Internal energy at 298.15 K (Hartree): -460.187318
Enthalpy at 298.15 K (Hartree): -460.186374
Free energy at 298.15 K (Hartree): -460.230213
Heat capacity at 298.15 K (cal/mol K): 35.208
Atomization energy at 0 K (kcal/mol): -1831.9962102661
Atomization energy at 298.15 K (kcal/mol): -1843.074881661
Atomization enthalpy at 298.15 K (kcal/mol): -1853.743789679
Atomization free energy at 298.15 K (kcal/mol): -1703.338667505