Molecule SMILES: CNc1cn(c(n1)O)C
Rotational constants A, B, C (GHz): 3.593, 1.10253, 0.8556
Dipole moment mu (Debye): 1.5274
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.1676
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1341.7242
Zero-point vibrational energy (Hartree): 0.148253
Internal energy at 0 K (Hartree): -435.30214
Internal energy at 298.15 K (Hartree): -435.292704
Enthalpy at 298.15 K (Hartree): -435.29176
Free energy at 298.15 K (Hartree): -435.336492
Heat capacity at 298.15 K (cal/mol K): 34.013
Atomization energy at 0 K (kcal/mol): -1725.437024449
Atomization energy at 298.15 K (kcal/mol): -1735.5129364621
Atomization enthalpy at 298.15 K (kcal/mol): -1745.588848475
Atomization free energy at 298.15 K (kcal/mol): -1603.499475569