Molecule SMILES: CCC(O)CO
Rotational constants A, B, C (GHz): 7.70308, 1.93499, 1.67435
Dipole moment mu (Debye): 2.3512
Isotropic polarizability alpha (Bohr^3): 52.93
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 748.8236
Zero-point vibrational energy (Hartree): 0.141924
Internal energy at 0 K (Hartree): -308.768073
Internal energy at 298.15 K (Hartree): -308.760556
Enthalpy at 298.15 K (Hartree): -308.759611
Free energy at 298.15 K (Hartree): -308.799183
Heat capacity at 298.15 K (cal/mol K): 26.859
Atomization energy at 0 K (kcal/mol): -1411.328609373
Atomization energy at 298.15 K (kcal/mol): -1420.83097816
Atomization enthalpy at 298.15 K (kcal/mol): -1429.722153181
Atomization free energy at 298.15 K (kcal/mol): -1308.7208477291