Molecule SMILES: Cc1cnn(c1)CC#N
Rotational constants A, B, C (GHz): 3.92662, 0.97964, 0.8508
Dipole moment mu (Debye): 3.2426
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1345.6177
Zero-point vibrational energy (Hartree): 0.125232
Internal energy at 0 K (Hartree): -396.961315
Internal energy at 298.15 K (Hartree): -396.952708
Enthalpy at 298.15 K (Hartree): -396.951764
Free energy at 298.15 K (Hartree): -396.996761
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1648.5847422011
Atomization energy at 298.15 K (kcal/mol): -1657.404381196
Atomization enthalpy at 298.15 K (kcal/mol): -1666.294301199
Atomization free energy at 298.15 K (kcal/mol): -1540.960673611