Molecule SMILES: Cc1cc(oc1)N=CN
Rotational constants A, B, C (GHz): 6.95295, 0.80023, 0.72108
Dipole moment mu (Debye): 2.3189
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1546.6192
Zero-point vibrational energy (Hartree): 0.13608
Internal energy at 0 K (Hartree): -418.05341
Internal energy at 298.15 K (Hartree): -418.044537
Enthalpy at 298.15 K (Hartree): -418.043593
Free energy at 298.15 K (Hartree): -418.087122
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1718.3035021371
Atomization energy at 298.15 K (kcal/mol): -1727.844776482
Atomization enthalpy at 298.15 K (kcal/mol): -1737.32769249
Atomization free energy at 298.15 K (kcal/mol): -1602.9579353021