Molecule SMILES: CCc1c(c[nH]c1N)N
Rotational constants A, B, C (GHz): 1.97321, 1.65922, 0.96684
Dipole moment mu (Debye): 1.3747
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.1705
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1251.5981
Zero-point vibrational energy (Hartree): 0.171871
Internal energy at 0 K (Hartree): -399.360185
Internal energy at 298.15 K (Hartree): -399.350074
Enthalpy at 298.15 K (Hartree): -399.34913
Free energy at 298.15 K (Hartree): -399.395179
Heat capacity at 298.15 K (cal/mol K): 37.214
Atomization energy at 0 K (kcal/mol): -1898.194017203
Atomization energy at 298.15 K (kcal/mol): -1909.624093638
Atomization enthalpy at 298.15 K (kcal/mol): -1920.885997661
Atomization free energy at 298.15 K (kcal/mol): -1763.544391001