Molecule SMILES: C1C(CC(=O)C1=O)CO
Rotational constants A, B, C (GHz): 2.67283, 1.20803, 0.98425
Dipole moment mu (Debye): 4.3938
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 1210.4157
Zero-point vibrational energy (Hartree): 0.134669
Internal energy at 0 K (Hartree): -458.993814
Internal energy at 298.15 K (Hartree): -458.985112
Enthalpy at 298.15 K (Hartree): -458.984168
Free energy at 298.15 K (Hartree): -459.027805
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -1705.1057328491
Atomization energy at 298.15 K (kcal/mol): -1714.7543112331
Atomization enthalpy at 298.15 K (kcal/mol): -1724.2372272411
Atomization free energy at 298.15 K (kcal/mol): -1590.039407519