Molecule SMILES: Cn1cc(nn1)CC#N
Rotational constants A, B, C (GHz): 4.03128, 1.01571, 0.8196
Dipole moment mu (Debye): 2.8569
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1324.2287
Zero-point vibrational energy (Hartree): 0.113473
Internal energy at 0 K (Hartree): -413.006182
Internal energy at 298.15 K (Hartree): -412.997786
Enthalpy at 298.15 K (Hartree): -412.996842
Free energy at 298.15 K (Hartree): -413.040865
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1528.1350171601
Atomization energy at 298.15 K (kcal/mol): -1536.1978803011
Atomization enthalpy at 298.15 K (kcal/mol): -1544.494804299
Atomization free energy at 298.15 K (kcal/mol): -1426.40953317