Molecule SMILES: Cc1nnn(n1)CC#N
Rotational constants A, B, C (GHz): 4.14467, 1.0152, 0.90066
Dipole moment mu (Debye): 3.004
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1264.4818
Zero-point vibrational energy (Hartree): 0.101485
Internal energy at 0 K (Hartree): -429.046174
Internal energy at 298.15 K (Hartree): -429.037921
Enthalpy at 298.15 K (Hartree): -429.036977
Free energy at 298.15 K (Hartree): -429.080786
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1404.626185744
Atomization energy at 298.15 K (kcal/mol): -1411.889602419
Atomization enthalpy at 298.15 K (kcal/mol): -1419.593530412
Atomization free energy at 298.15 K (kcal/mol): -1309.233522582