Molecule SMILES: Cc1ccc(o1)NC=N
Rotational constants A, B, C (GHz): 3.54901, 1.06838, 0.94223
Dipole moment mu (Debye): 2.1672
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1291.499
Zero-point vibrational energy (Hartree): 0.136087
Internal energy at 0 K (Hartree): -418.041467
Internal energy at 298.15 K (Hartree): -418.032576
Enthalpy at 298.15 K (Hartree): -418.031632
Free energy at 298.15 K (Hartree): -418.076316
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1710.8091621501
Atomization energy at 298.15 K (kcal/mol): -1720.3391413331
Atomization enthalpy at 298.15 K (kcal/mol): -1729.822057341
Atomization free energy at 298.15 K (kcal/mol): -1596.1770730481