Molecule SMILES: OC1CN2C1=NOC2=N
Rotational constants A, B, C (GHz): 3.7343, 1.35754, 1.06975
Dipole moment mu (Debye): 2.9052
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1059.2446
Zero-point vibrational energy (Hartree): 0.101653
Internal energy at 0 K (Hartree): -469.945213
Internal energy at 298.15 K (Hartree): -469.937847
Enthalpy at 298.15 K (Hartree): -469.936902
Free energy at 298.15 K (Hartree): -469.97734
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1365.471506671
Atomization energy at 298.15 K (kcal/mol): -1373.291523829
Atomization enthalpy at 298.15 K (kcal/mol): -1380.994824313
Atomization free energy at 298.15 K (kcal/mol): -1268.6236501381