Molecule SMILES: Cc1cnn(c1NC)C
Rotational constants A, B, C (GHz): 2.04545, 1.74867, 0.99811
Dipole moment mu (Debye): 3.1345
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1227.2298
Zero-point vibrational energy (Hartree): 0.171415
Internal energy at 0 K (Hartree): -399.345118
Internal energy at 298.15 K (Hartree): -399.335187
Enthalpy at 298.15 K (Hartree): -399.334243
Free energy at 298.15 K (Hartree): -399.380392
Heat capacity at 298.15 K (cal/mol K): 35.035
Atomization energy at 0 K (kcal/mol): -1888.7393391001
Atomization energy at 298.15 K (kcal/mol): -1900.2823671551
Atomization enthalpy at 298.15 K (kcal/mol): -1911.544271178
Atomization free energy at 298.15 K (kcal/mol): -1754.265415418