Molecule SMILES: Cc1nc(n(n1)C)OC
Rotational constants A, B, C (GHz): 2.46001, 1.46196, 0.93309
Dipole moment mu (Debye): 2.2299
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1262.2017
Zero-point vibrational energy (Hartree): 0.147564
Internal energy at 0 K (Hartree): -435.301516
Internal energy at 298.15 K (Hartree): -435.291886
Enthalpy at 298.15 K (Hartree): -435.290941
Free energy at 298.15 K (Hartree): -435.336735
Heat capacity at 298.15 K (cal/mol K): 32.854
Atomization energy at 0 K (kcal/mol): -1725.045458833
Atomization energy at 298.15 K (kcal/mol): -1734.9996341
Atomization enthalpy at 298.15 K (kcal/mol): -1745.074918604
Atomization free energy at 298.15 K (kcal/mol): -1603.651960256