Molecule SMILES: C1C(CO1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.51707, 2.10737, 1.41847
Dipole moment mu (Debye): 1.1384
Isotropic polarizability alpha (Bohr^3): 59.13
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 873.6027
Zero-point vibrational energy (Hartree): 0.104458
Internal energy at 0 K (Hartree): -419.659275
Internal energy at 298.15 K (Hartree): -419.651252
Enthalpy at 298.15 K (Hartree): -419.650308
Free energy at 298.15 K (Hartree): -419.693357
Heat capacity at 298.15 K (cal/mol K): 26.648
Atomization energy at 0 K (kcal/mol): -1399.37017036
Atomization energy at 298.15 K (kcal/mol): -1406.778541614
Atomization enthalpy at 298.15 K (kcal/mol): -1414.483097116
Atomization free energy at 298.15 K (kcal/mol): -1306.859028526