Molecule SMILES: CC(=O)CC1(CO)CO1
Rotational constants A, B, C (GHz): 2.11736, 1.46497, 1.00446
Dipole moment mu (Debye): 2.9374
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1219.7289
Zero-point vibrational energy (Hartree): 0.156816
Internal energy at 0 K (Hartree): -460.15939
Internal energy at 298.15 K (Hartree): -460.149838
Enthalpy at 298.15 K (Hartree): -460.148894
Free energy at 298.15 K (Hartree): -460.194218
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -1808.6635431191
Atomization energy at 298.15 K (kcal/mol): -1819.5558443411
Atomization enthalpy at 298.15 K (kcal/mol): -1830.224752359
Atomization free energy at 298.15 K (kcal/mol): -1680.7514810501