Molecule SMILES: Cc1c(c(n(n1)C)C)N
Rotational constants A, B, C (GHz): 2.3256, 1.57661, 0.96006
Dipole moment mu (Debye): 1.5619
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1257.8878
Zero-point vibrational energy (Hartree): 0.170213
Internal energy at 0 K (Hartree): -399.361466
Internal energy at 298.15 K (Hartree): -399.350876
Enthalpy at 298.15 K (Hartree): -399.349932
Free energy at 298.15 K (Hartree): -399.397769
Heat capacity at 298.15 K (cal/mol K): 36.602
Atomization energy at 0 K (kcal/mol): -1898.997856232
Atomization energy at 298.15 K (kcal/mol): -1910.1273558561
Atomization enthalpy at 298.15 K (kcal/mol): -1921.389259879
Atomization free energy at 298.15 K (kcal/mol): -1765.169639311