Molecule SMILES: O=C1CN=C2OCC2O1
Rotational constants A, B, C (GHz): 3.71748, 1.47574, 1.1257
Dipole moment mu (Debye): 3.4165
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1004.8955
Zero-point vibrational energy (Hartree): 0.102383
Internal energy at 0 K (Hartree): -473.833156
Internal energy at 298.15 K (Hartree): -473.82635
Enthalpy at 298.15 K (Hartree): -473.825406
Free energy at 298.15 K (Hartree): -473.86466
Heat capacity at 298.15 K (cal/mol K): 25.682
Atomization energy at 0 K (kcal/mol): -1456.029840497
Atomization energy at 298.15 K (kcal/mol): -1464.201890204
Atomization enthalpy at 298.15 K (kcal/mol): -1471.905818197
Atomization free energy at 298.15 K (kcal/mol): -1359.151236023