Molecule SMILES: COc1ncc(o1)C#N
Rotational constants A, B, C (GHz): 6.50629, 0.93467, 0.82152
Dipole moment mu (Debye): 4.961
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1301.3014
Zero-point vibrational energy (Hartree): 0.090105
Internal energy at 0 K (Hartree): -452.783862
Internal energy at 298.15 K (Hartree): -452.776065
Enthalpy at 298.15 K (Hartree): -452.775121
Free energy at 298.15 K (Hartree): -452.816751
Heat capacity at 298.15 K (cal/mol K): 27.075
Atomization energy at 0 K (kcal/mol): -1413.16909327
Atomization energy at 298.15 K (kcal/mol): -1419.8307288141
Atomization enthalpy at 298.15 K (kcal/mol): -1426.941660802
Atomization free energy at 298.15 K (kcal/mol): -1323.7929864