Molecule SMILES: NC1=NCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.65253, 1.7928, 1.21213
Dipole moment mu (Debye): 1.8863
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 989.335
Zero-point vibrational energy (Hartree): 0.113972
Internal energy at 0 K (Hartree): -453.956099
Internal energy at 298.15 K (Hartree): -453.948689
Enthalpy at 298.15 K (Hartree): -453.947745
Free energy at 298.15 K (Hartree): -453.987887
Heat capacity at 298.15 K (cal/mol K): 28.636
Atomization energy at 0 K (kcal/mol): -1520.906740989
Atomization energy at 298.15 K (kcal/mol): -1529.588328004
Atomization enthalpy at 298.15 K (kcal/mol): -1537.885252002
Atomization free energy at 298.15 K (kcal/mol): -1417.468784938