Molecule SMILES: CCC(O)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.79668, 1.07113, 0.85775
Dipole moment mu (Debye): 0.5752
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1401.1671
Zero-point vibrational energy (Hartree): 0.18082
Internal energy at 0 K (Hartree): -461.339321
Internal energy at 298.15 K (Hartree): -461.329332
Enthalpy at 298.15 K (Hartree): -461.328387
Free energy at 298.15 K (Hartree): -461.374246
Heat capacity at 298.15 K (cal/mol K): 37.26
Atomization energy at 0 K (kcal/mol): -1921.2292450841
Atomization energy at 298.15 K (kcal/mol): -1933.6244303611
Atomization enthalpy at 298.15 K (kcal/mol): -1945.4787028801
Atomization free energy at 298.15 K (kcal/mol): -1780.0070896161