Molecule SMILES: C(C(=O)COC(=O)N)O
Rotational constants A, B, C (GHz): 4.05009, 0.82436, 0.82068
Dipole moment mu (Debye): 2.2775
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1430.9294
Zero-point vibrational energy (Hartree): 0.121541
Internal energy at 0 K (Hartree): -512.201587
Internal energy at 298.15 K (Hartree): -512.191628
Enthalpy at 298.15 K (Hartree): -512.190684
Free energy at 298.15 K (Hartree): -512.238091
Heat capacity at 298.15 K (cal/mol K): 34.118
Atomization energy at 0 K (kcal/mol): -1550.2051361991
Atomization energy at 298.15 K (kcal/mol): -1558.1751280081
Atomization enthalpy at 298.15 K (kcal/mol): -1567.065048011
Atomization free energy at 298.15 K (kcal/mol): -1442.8370912811