Molecule SMILES: CNc1c(nc[nH]1)OC
Rotational constants A, B, C (GHz): 2.18278, 1.56116, 0.96556
Dipole moment mu (Debye): 1.7342
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1231.0964
Zero-point vibrational energy (Hartree): 0.148647
Internal energy at 0 K (Hartree): -435.281719
Internal energy at 298.15 K (Hartree): -435.272429
Enthalpy at 298.15 K (Hartree): -435.271485
Free energy at 298.15 K (Hartree): -435.316751
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1712.6226631601
Atomization energy at 298.15 K (kcal/mol): -1722.790191487
Atomization enthalpy at 298.15 K (kcal/mol): -1732.8661035
Atomization free energy at 298.15 K (kcal/mol): -1591.1118204