Molecule SMILES: Cc1c[nH]c(c1C#N)N
Rotational constants A, B, C (GHz): 1.9549, 1.91221, 0.97446
Dipole moment mu (Debye): 5.8424
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1158.1983
Zero-point vibrational energy (Hartree): 0.125787
Internal energy at 0 K (Hartree): -396.994465
Internal energy at 298.15 K (Hartree): -396.985613
Enthalpy at 298.15 K (Hartree): -396.984669
Free energy at 298.15 K (Hartree): -397.027866
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1669.386665551
Atomization energy at 298.15 K (kcal/mol): -1678.052564841
Atomization enthalpy at 298.15 K (kcal/mol): -1686.942484844
Atomization free energy at 298.15 K (kcal/mol): -1560.479341056