Molecule SMILES: Cc1c(c(on1)C#N)N
Rotational constants A, B, C (GHz): 3.42482, 1.28781, 0.94224
Dipole moment mu (Debye): 5.6622
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1164.4671
Zero-point vibrational energy (Hartree): 0.101107
Internal energy at 0 K (Hartree): -432.877867
Internal energy at 298.15 K (Hartree): -432.86951
Enthalpy at 298.15 K (Hartree): -432.868566
Free energy at 298.15 K (Hartree): -432.910861
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1459.88713832
Atomization energy at 298.15 K (kcal/mol): -1467.085921568
Atomization enthalpy at 298.15 K (kcal/mol): -1474.789849561
Atomization free energy at 298.15 K (kcal/mol): -1363.839355762