Molecule SMILES: CCc1cc(on1)C#N
Rotational constants A, B, C (GHz): 4.87752, 0.9025, 0.79937
Dipole moment mu (Debye): 4.6349
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1393.1071
Zero-point vibrational energy (Hartree): 0.112835
Internal energy at 0 K (Hartree): -416.822035
Internal energy at 298.15 K (Hartree): -416.813841
Enthalpy at 298.15 K (Hartree): -416.812897
Free energy at 298.15 K (Hartree): -416.855718
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1573.4562271761
Atomization energy at 298.15 K (kcal/mol): -1581.646474644
Atomization enthalpy at 298.15 K (kcal/mol): -1589.943398642
Atomization free energy at 298.15 K (kcal/mol): -1471.4634243521