Molecule SMILES: Cc1cc(co1)NC=N
Rotational constants A, B, C (GHz): 5.51853, 0.92426, 0.79558
Dipole moment mu (Debye): 3.1918
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1409.0017
Zero-point vibrational energy (Hartree): 0.136716
Internal energy at 0 K (Hartree): -418.043914
Internal energy at 298.15 K (Hartree): -418.035271
Enthalpy at 298.15 K (Hartree): -418.034326
Free energy at 298.15 K (Hartree): -418.07745
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1712.344676673
Atomization energy at 298.15 K (kcal/mol): -1722.0302780881
Atomization enthalpy at 298.15 K (kcal/mol): -1731.5125665871
Atomization free energy at 298.15 K (kcal/mol): -1596.888668254