Molecule SMILES: CCC1CN=C(N1)C#N
Rotational constants A, B, C (GHz): 2.99949, 1.07859, 0.86487
Dipole moment mu (Debye): 5.2549
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1348.3698
Zero-point vibrational energy (Hartree): 0.14881
Internal energy at 0 K (Hartree): -398.157839
Internal energy at 298.15 K (Hartree): -398.149067
Enthalpy at 298.15 K (Hartree): -398.148123
Free energy at 298.15 K (Hartree): -398.191728
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1771.5627010031
Atomization energy at 298.15 K (kcal/mol): -1782.0559065011
Atomization enthalpy at 298.15 K (kcal/mol): -1792.131818514
Atomization free energy at 298.15 K (kcal/mol): -1649.5906391281