Molecule SMILES: C1C(CO1)(C(=O)C=O)O
Rotational constants A, B, C (GHz): 2.55022, 1.38393, 1.21749
Dipole moment mu (Debye): 1.541
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1057.5792
Zero-point vibrational energy (Hartree): 0.108679
Internal energy at 0 K (Hartree): -494.876416
Internal energy at 298.15 K (Hartree): -494.867206
Enthalpy at 298.15 K (Hartree): -494.866262
Free energy at 298.15 K (Hartree): -494.911258
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1495.1041984181
Atomization energy at 298.15 K (kcal/mol): -1502.656269233
Atomization enthalpy at 298.15 K (kcal/mol): -1510.953193231
Atomization free energy at 298.15 K (kcal/mol): -1393.6868213471