Molecule SMILES: c1conc1CCC#N
Rotational constants A, B, C (GHz): 7.16567, 0.7329, 0.67034
Dipole moment mu (Debye): 4.7768
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1546.8081
Zero-point vibrational energy (Hartree): 0.11345
Internal energy at 0 K (Hartree): -416.821371
Internal energy at 298.15 K (Hartree): -416.81338
Enthalpy at 298.15 K (Hartree): -416.812436
Free energy at 298.15 K (Hartree): -416.855307
Heat capacity at 298.15 K (cal/mol K): 28.175
Atomization energy at 0 K (kcal/mol): -1573.0395612
Atomization energy at 298.15 K (kcal/mol): -1581.357192995
Atomization enthalpy at 298.15 K (kcal/mol): -1589.654116993
Atomization free energy at 298.15 K (kcal/mol): -1471.205518153