Molecule SMILES: c1cc(n(c1)CC#N)N
Rotational constants A, B, C (GHz): 2.95362, 1.28685, 1.02284
Dipole moment mu (Debye): 2.8015
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1155.9807
Zero-point vibrational energy (Hartree): 0.125952
Internal energy at 0 K (Hartree): -396.965214
Internal energy at 298.15 K (Hartree): -396.956785
Enthalpy at 298.15 K (Hartree): -396.95584
Free energy at 298.15 K (Hartree): -396.999492
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1651.031399792
Atomization energy at 298.15 K (kcal/mol): -1659.9627353891
Atomization enthalpy at 298.15 K (kcal/mol): -1668.852027883
Atomization free energy at 298.15 K (kcal/mol): -1542.67440069