Molecule SMILES: C1C(=O)CC1(C=O)O
Rotational constants A, B, C (GHz): 4.55725, 1.35847, 1.26425
Dipole moment mu (Debye): 0.6571
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 947.2085
Zero-point vibrational energy (Hartree): 0.103978
Internal energy at 0 K (Hartree): -419.690936
Internal energy at 298.15 K (Hartree): -419.683287
Enthalpy at 298.15 K (Hartree): -419.682342
Free energy at 298.15 K (Hartree): -419.723413
Heat capacity at 298.15 K (cal/mol K): 28.051
Atomization energy at 0 K (kcal/mol): -1419.2377328091
Atomization energy at 298.15 K (kcal/mol): -1426.8807924291
Atomization enthalpy at 298.15 K (kcal/mol): -1434.584720422
Atomization free energy at 298.15 K (kcal/mol): -1325.71943903