Molecule SMILES: Cn1cnc(n1)CC#N
Rotational constants A, B, C (GHz): 4.66265, 0.92637, 0.87483
Dipole moment mu (Debye): 6.2127
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1323.917
Zero-point vibrational energy (Hartree): 0.114357
Internal energy at 0 K (Hartree): -413.031581
Internal energy at 298.15 K (Hartree): -413.023289
Enthalpy at 298.15 K (Hartree): -413.022345
Free energy at 298.15 K (Hartree): -413.066056
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1544.073118251
Atomization energy at 298.15 K (kcal/mol): -1552.201242328
Atomization enthalpy at 298.15 K (kcal/mol): -1560.498166326
Atomization free energy at 298.15 K (kcal/mol): -1442.217112389