Molecule SMILES: CCn1ncc(n1)C#N
Rotational constants A, B, C (GHz): 4.76749, 0.95487, 0.85184
Dipole moment mu (Debye): 4.9236
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1327.9425
Zero-point vibrational energy (Hartree): 0.114515
Internal energy at 0 K (Hartree): -413.01415
Internal energy at 298.15 K (Hartree): -413.006105
Enthalpy at 298.15 K (Hartree): -413.005161
Free energy at 298.15 K (Hartree): -413.047879
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1533.135008872
Atomization energy at 298.15 K (kcal/mol): -1541.418127672
Atomization enthalpy at 298.15 K (kcal/mol): -1549.71505167
Atomization free energy at 298.15 K (kcal/mol): -1430.810881296