Molecule SMILES: Cc1c(cnn1C)N
Rotational constants A, B, C (GHz): 3.34162, 2.01772, 1.28322
Dipole moment mu (Debye): 2.0682
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 945.0853
Zero-point vibrational energy (Hartree): 0.143088
Internal energy at 0 K (Hartree): -360.064595
Internal energy at 298.15 K (Hartree): -360.055961
Enthalpy at 298.15 K (Hartree): -360.055016
Free energy at 298.15 K (Hartree): -360.097834
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1616.899302755
Atomization energy at 298.15 K (kcal/mol): -1626.589924242
Atomization enthalpy at 298.15 K (kcal/mol): -1636.07284025
Atomization free energy at 298.15 K (kcal/mol): -1503.646478435