Molecule SMILES: CC1OC1(CO)CO
Rotational constants A, B, C (GHz): 3.10892, 1.5989, 1.22174
Dipole moment mu (Debye): 2.7968
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1024.7392
Zero-point vibrational energy (Hartree): 0.152211
Internal energy at 0 K (Hartree): -422.049895
Internal energy at 298.15 K (Hartree): -422.041027
Enthalpy at 298.15 K (Hartree): -422.040083
Free energy at 298.15 K (Hartree): -422.083295
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1643.8024961121
Atomization energy at 298.15 K (kcal/mol): -1654.234833237
Atomization enthalpy at 298.15 K (kcal/mol): -1664.311372759
Atomization free energy at 298.15 K (kcal/mol): -1524.1214695961