Molecule SMILES: CNc1ncc(n1C)O
Rotational constants A, B, C (GHz): 3.02762, 1.3337, 0.99223
Dipole moment mu (Debye): 2.0784
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1196.9686
Zero-point vibrational energy (Hartree): 0.148369
Internal energy at 0 K (Hartree): -435.290773
Internal energy at 298.15 K (Hartree): -435.28134
Enthalpy at 298.15 K (Hartree): -435.280396
Free energy at 298.15 K (Hartree): -435.325068
Heat capacity at 298.15 K (cal/mol K): 33.716
Atomization energy at 0 K (kcal/mol): -1718.304129646
Atomization energy at 298.15 K (kcal/mol): -1728.381924186
Atomization enthalpy at 298.15 K (kcal/mol): -1738.457836199
Atomization free energy at 298.15 K (kcal/mol): -1596.330812753