Molecule SMILES: N=C1OCOC(=O)CO1
Rotational constants A, B, C (GHz): 3.52666, 1.36064, 1.04115
Dipole moment mu (Debye): 3.4358
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1067.5166
Zero-point vibrational energy (Hartree): 0.101517
Internal energy at 0 K (Hartree): -510.979076
Internal energy at 298.15 K (Hartree): -510.971525
Enthalpy at 298.15 K (Hartree): -510.970581
Free energy at 298.15 K (Hartree): -511.012022
Heat capacity at 298.15 K (cal/mol K): 27.209
Atomization energy at 0 K (kcal/mol): -1410.9201010141
Atomization energy at 298.15 K (kcal/mol): -1418.624029007
Atomization enthalpy at 298.15 K (kcal/mol): -1426.327957
Atomization free energy at 298.15 K (kcal/mol): -1314.690340846