Molecule SMILES: CNc1cc(nn1C)O
Rotational constants A, B, C (GHz): 2.55195, 1.33986, 0.88961
Dipole moment mu (Debye): 3.2359
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1286.5036
Zero-point vibrational energy (Hartree): 0.148357
Internal energy at 0 K (Hartree): -435.281621
Internal energy at 298.15 K (Hartree): -435.272326
Enthalpy at 298.15 K (Hartree): -435.271381
Free energy at 298.15 K (Hartree): -435.315803
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1712.561167278
Atomization energy at 298.15 K (kcal/mol): -1722.7255580601
Atomization enthalpy at 298.15 K (kcal/mol): -1732.800842564
Atomization free energy at 298.15 K (kcal/mol): -1590.516941868