Molecule SMILES: NC1CN2C1=NOC2=O
Rotational constants A, B, C (GHz): 3.76843, 1.33248, 1.05294
Dipole moment mu (Debye): 5.6132
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1074.4728
Zero-point vibrational energy (Hartree): 0.102519
Internal energy at 0 K (Hartree): -469.974307
Internal energy at 298.15 K (Hartree): -469.966898
Enthalpy at 298.15 K (Hartree): -469.965954
Free energy at 298.15 K (Hartree): -470.006667
Heat capacity at 298.15 K (cal/mol K): 27.225
Atomization energy at 0 K (kcal/mol): -1383.728253517
Atomization energy at 298.15 K (kcal/mol): -1391.521287788
Atomization enthalpy at 298.15 K (kcal/mol): -1399.225215781
Atomization free energy at 298.15 K (kcal/mol): -1287.026606581