Molecule SMILES: CC1(CN1)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.65918, 1.23121, 1.03142
Dipole moment mu (Debye): 3.715
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1174.6867
Zero-point vibrational energy (Hartree): 0.149965
Internal energy at 0 K (Hartree): -398.125672
Internal energy at 298.15 K (Hartree): -398.117592
Enthalpy at 298.15 K (Hartree): -398.116648
Free energy at 298.15 K (Hartree): -398.158924
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1751.377619
Atomization energy at 298.15 K (kcal/mol): -1762.3050607261
Atomization enthalpy at 298.15 K (kcal/mol): -1772.380972739
Atomization free energy at 298.15 K (kcal/mol): -1629.005833892