Molecule SMILES: C(C1CN1)C1=CC=NN1
Rotational constants A, B, C (GHz): 5.03806, 0.96972, 0.84253
Dipole moment mu (Debye): 3.5275
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1344.6614
Zero-point vibrational energy (Hartree): 0.151252
Internal energy at 0 K (Hartree): -398.121925
Internal energy at 298.15 K (Hartree): -398.114142
Enthalpy at 298.15 K (Hartree): -398.113198
Free energy at 298.15 K (Hartree): -398.154959
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1749.026342777
Atomization energy at 298.15 K (kcal/mol): -1760.1401546761
Atomization enthalpy at 298.15 K (kcal/mol): -1770.216066689
Atomization free energy at 298.15 K (kcal/mol): -1626.5177607071