Molecule SMILES: NC1C(=N)OCOC1=O
Rotational constants A, B, C (GHz): 2.44514, 1.67874, 1.19999
Dipole moment mu (Debye): 2.8432
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1015.8631
Zero-point vibrational energy (Hartree): 0.113864
Internal energy at 0 K (Hartree): -491.102416
Internal energy at 298.15 K (Hartree): -491.094289
Enthalpy at 298.15 K (Hartree): -491.093345
Free energy at 298.15 K (Hartree): -491.135821
Heat capacity at 298.15 K (cal/mol K): 29.267
Atomization energy at 0 K (kcal/mol): -1476.046122579
Atomization energy at 298.15 K (kcal/mol): -1484.277158132
Atomization enthalpy at 298.15 K (kcal/mol): -1492.57408213
Atomization free energy at 298.15 K (kcal/mol): -1373.366824909