Molecule SMILES: OC1C2C(O)C(=O)C12O
Rotational constants A, B, C (GHz): 2.16867, 1.78611, 1.2497
Dipole moment mu (Debye): 3.1164
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1000.8308
Zero-point vibrational energy (Hartree): 0.110977
Internal energy at 0 K (Hartree): -494.870514
Internal energy at 298.15 K (Hartree): -494.862193
Enthalpy at 298.15 K (Hartree): -494.861248
Free energy at 298.15 K (Hartree): -494.903249
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1491.4006403001
Atomization energy at 298.15 K (kcal/mol): -1499.510566616
Atomization enthalpy at 298.15 K (kcal/mol): -1507.8068631051
Atomization free energy at 298.15 K (kcal/mol): -1388.661101766