Molecule SMILES: CCC(CO)CO
Rotational constants A, B, C (GHz): 2.32831, 2.18435, 1.23211
Dipole moment mu (Debye): 1.9788
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 998.5187
Zero-point vibrational energy (Hartree): 0.169955
Internal energy at 0 K (Hartree): -348.047695
Internal energy at 298.15 K (Hartree): -348.038472
Enthalpy at 298.15 K (Hartree): -348.037528
Free energy at 298.15 K (Hartree): -348.081467
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1682.603260109
Atomization energy at 298.15 K (kcal/mol): -1693.7013842831
Atomization enthalpy at 298.15 K (kcal/mol): -1704.371547319
Atomization free energy at 298.15 K (kcal/mol): -1559.167847246