Molecule SMILES: Cc1c(=NC)ccon1
Rotational constants A, B, C (GHz): 2.55575, 1.54719, 0.97539
Dipole moment mu (Debye): 2.3068
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1183.3111
Zero-point vibrational energy (Hartree): 0.135037
Internal energy at 0 K (Hartree): -417.990602
Internal energy at 298.15 K (Hartree): -417.981981
Enthalpy at 298.15 K (Hartree): -417.981037
Free energy at 298.15 K (Hartree): -418.024085
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1678.8909168651
Atomization energy at 298.15 K (kcal/mol): -1688.5903234781
Atomization enthalpy at 298.15 K (kcal/mol): -1698.073239486
Atomization free energy at 298.15 K (kcal/mol): -1563.401650469