Molecule SMILES: CCc1c(n[nH]n1)C#N
Rotational constants A, B, C (GHz): 1.89815, 1.84441, 1.00226
Dipole moment mu (Debye): 4.0103
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1143.3147
Zero-point vibrational energy (Hartree): 0.114677
Internal energy at 0 K (Hartree): -413.016569
Internal energy at 298.15 K (Hartree): -413.008404
Enthalpy at 298.15 K (Hartree): -413.00746
Free energy at 298.15 K (Hartree): -413.05091
Heat capacity at 298.15 K (cal/mol K): 28.793
Atomization energy at 0 K (kcal/mol): -1534.652953143
Atomization energy at 298.15 K (kcal/mol): -1542.860770863
Atomization enthalpy at 298.15 K (kcal/mol): -1551.157694861
Atomization free energy at 298.15 K (kcal/mol): -1432.712861075