Molecule SMILES: CCc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 4.97032, 1.37468, 1.14803
Dipole moment mu (Debye): 3.2751
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1047.2054
Zero-point vibrational energy (Hartree): 0.132759
Internal energy at 0 K (Hartree): -376.142019
Internal energy at 298.15 K (Hartree): -376.134089
Enthalpy at 298.15 K (Hartree): -376.133145
Free energy at 298.15 K (Hartree): -376.174562
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1516.879388227
Atomization energy at 298.15 K (kcal/mol): -1526.122595797
Atomization enthalpy at 298.15 K (kcal/mol): -1535.013143309
Atomization free energy at 298.15 K (kcal/mol): -1409.56719161