Molecule SMILES: C1C(CC1=O)C(=O)CO
Rotational constants A, B, C (GHz): 5.46418, 0.75648, 0.74895
Dipole moment mu (Debye): 1.9883
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1500.6262
Zero-point vibrational energy (Hartree): 0.133312
Internal energy at 0 K (Hartree): -458.983789
Internal energy at 298.15 K (Hartree): -458.974736
Enthalpy at 298.15 K (Hartree): -458.973792
Free energy at 298.15 K (Hartree): -459.020028
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1698.8149551241
Atomization energy at 298.15 K (kcal/mol): -1708.243277849
Atomization enthalpy at 298.15 K (kcal/mol): -1717.726193857
Atomization free energy at 298.15 K (kcal/mol): -1585.1592700261