Molecule SMILES: Cc1c(non1)CC#N
Rotational constants A, B, C (GHz): 3.04743, 1.27456, 0.98227
Dipole moment mu (Debye): 2.9286
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.3116
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1142.6737
Zero-point vibrational energy (Hartree): 0.100471
Internal energy at 0 K (Hartree): -432.84953
Internal energy at 298.15 K (Hartree): -432.841404
Enthalpy at 298.15 K (Hartree): -432.84046
Free energy at 298.15 K (Hartree): -432.883154
Heat capacity at 298.15 K (cal/mol K): 28.418
Atomization energy at 0 K (kcal/mol): -1442.105415787
Atomization energy at 298.15 K (kcal/mol): -1449.449153614
Atomization enthalpy at 298.15 K (kcal/mol): -1457.153081607
Atomization free energy at 298.15 K (kcal/mol): -1346.452963899