Molecule SMILES: Cc1cn2c(o1)nnn2
Rotational constants A, B, C (GHz): 5.59021, 1.34674, 1.09268
Dipole moment mu (Debye): 6.9373
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1023.4969
Zero-point vibrational energy (Hartree): 0.090811
Internal energy at 0 K (Hartree): -448.90585
Internal energy at 298.15 K (Hartree): -448.899222
Enthalpy at 298.15 K (Hartree): -448.898278
Free energy at 298.15 K (Hartree): -448.936964
Heat capacity at 298.15 K (cal/mol K): 24.701
Atomization energy at 0 K (kcal/mol): -1328.842551323
Atomization energy at 298.15 K (kcal/mol): -1336.237117379
Atomization enthalpy at 298.15 K (kcal/mol): -1343.348049367
Atomization free energy at 298.15 K (kcal/mol): -1237.992425812