Molecule SMILES: Cc1cnc(o1)N(C)C
Rotational constants A, B, C (GHz): 3.77241, 1.13541, 0.89033
Dipole moment mu (Debye): 1.8504
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1332.7442
Zero-point vibrational energy (Hartree): 0.158921
Internal energy at 0 K (Hartree): -419.245762
Internal energy at 298.15 K (Hartree): -419.236201
Enthalpy at 298.15 K (Hartree): -419.235256
Free energy at 298.15 K (Hartree): -419.280387
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1838.663493391
Atomization energy at 298.15 K (kcal/mol): -1849.550147032
Atomization enthalpy at 298.15 K (kcal/mol): -1860.218427541
Atomization free energy at 298.15 K (kcal/mol): -1710.519880501