Molecule SMILES: CCc1c(non1)C#N
Rotational constants A, B, C (GHz): 1.9626, 1.80476, 1.00356
Dipole moment mu (Debye): 3.0802
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.3189
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1125.6726
Zero-point vibrational energy (Hartree): 0.100768
Internal energy at 0 K (Hartree): -432.843962
Internal energy at 298.15 K (Hartree): -432.835924
Enthalpy at 298.15 K (Hartree): -432.834979
Free energy at 298.15 K (Hartree): -432.877465
Heat capacity at 298.15 K (cal/mol K): 28.252
Atomization energy at 0 K (kcal/mol): -1438.611445675
Atomization energy at 298.15 K (kcal/mol): -1446.010404294
Atomization enthalpy at 298.15 K (kcal/mol): -1453.713704778
Atomization free energy at 298.15 K (kcal/mol): -1342.883065198