Molecule SMILES: CCc1c(onn1)C#N
Rotational constants A, B, C (GHz): 2.1393, 1.58063, 0.96107
Dipole moment mu (Debye): 2.8321
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1168.8341
Zero-point vibrational energy (Hartree): 0.10045
Internal energy at 0 K (Hartree): -432.861056
Internal energy at 298.15 K (Hartree): -432.852944
Enthalpy at 298.15 K (Hartree): -432.852
Free energy at 298.15 K (Hartree): -432.89469
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1449.3380845211
Atomization energy at 298.15 K (kcal/mol): -1456.690607474
Atomization enthalpy at 298.15 K (kcal/mol): -1464.394535467
Atomization free energy at 298.15 K (kcal/mol): -1353.6919077231