Molecule SMILES: O=C1C2COC(=O)C1N2
Rotational constants A, B, C (GHz): 2.62363, 1.70511, 1.42118
Dipole moment mu (Debye): 4.2313
Isotropic polarizability alpha (Bohr^3): 62.6
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 923.6772
Zero-point vibrational energy (Hartree): 0.102529
Internal energy at 0 K (Hartree): -473.835881
Internal energy at 298.15 K (Hartree): -473.829002
Enthalpy at 298.15 K (Hartree): -473.828058
Free energy at 298.15 K (Hartree): -473.86745
Heat capacity at 298.15 K (cal/mol K): 25.981
Atomization energy at 0 K (kcal/mol): -1457.7398025221
Atomization energy at 298.15 K (kcal/mol): -1465.866044072
Atomization enthalpy at 298.15 K (kcal/mol): -1473.5699720651
Atomization free energy at 298.15 K (kcal/mol): -1360.901986133