Molecule SMILES: CC(C)c1c[nH]nc1N
Rotational constants A, B, C (GHz): 2.53986, 1.32765, 0.99105
Dipole moment mu (Debye): 1.6805
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1256.8085
Zero-point vibrational energy (Hartree): 0.172159
Internal energy at 0 K (Hartree): -399.359339
Internal energy at 298.15 K (Hartree): -399.349858
Enthalpy at 298.15 K (Hartree): -399.348914
Free energy at 298.15 K (Hartree): -399.393595
Heat capacity at 298.15 K (cal/mol K): 35.611
Atomization energy at 0 K (kcal/mol): -1897.663144589
Atomization energy at 298.15 K (kcal/mol): -1909.488551694
Atomization enthalpy at 298.15 K (kcal/mol): -1920.750455717
Atomization free energy at 298.15 K (kcal/mol): -1762.5504167451