Molecule SMILES: NC1=NC2COC2C1=O
Rotational constants A, B, C (GHz): 2.95664, 1.66903, 1.21372
Dipole moment mu (Debye): 1.8456
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 989.9225
Zero-point vibrational energy (Hartree): 0.114173
Internal energy at 0 K (Hartree): -453.953735
Internal energy at 298.15 K (Hartree): -453.946267
Enthalpy at 298.15 K (Hartree): -453.945323
Free energy at 298.15 K (Hartree): -453.985693
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1519.423309713
Atomization energy at 298.15 K (kcal/mol): -1528.068501206
Atomization enthalpy at 298.15 K (kcal/mol): -1536.365425204
Atomization free energy at 298.15 K (kcal/mol): -1416.092030192