Molecule SMILES: c1cn2c(n1)oc(n2)N
Rotational constants A, B, C (GHz): 5.51433, 1.39957, 1.11733
Dipole moment mu (Debye): 3.8907
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 993.1867
Zero-point vibrational energy (Hartree): 0.092697
Internal energy at 0 K (Hartree): -448.944659
Internal energy at 298.15 K (Hartree): -448.938134
Enthalpy at 298.15 K (Hartree): -448.93719
Free energy at 298.15 K (Hartree): -448.975408
Heat capacity at 298.15 K (cal/mol K): 25.414
Atomization energy at 0 K (kcal/mol): -1353.195548104
Atomization energy at 298.15 K (kcal/mol): -1360.654747587
Atomization enthalpy at 298.15 K (kcal/mol): -1367.765679575
Atomization free energy at 298.15 K (kcal/mol): -1262.116381808