Molecule SMILES: CCC1(NC1CO)C#N
Rotational constants A, B, C (GHz): 2.5525, 1.0372, 0.83972
Dipole moment mu (Debye): 2.4587
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1411.0791
Zero-point vibrational energy (Hartree): 0.158504
Internal energy at 0 K (Hartree): -419.193751
Internal energy at 298.15 K (Hartree): -419.183823
Enthalpy at 298.15 K (Hartree): -419.182879
Free energy at 298.15 K (Hartree): -419.22923
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -1806.0261227921
Atomization energy at 298.15 K (kcal/mol): -1816.6824806301
Atomization enthalpy at 298.15 K (kcal/mol): -1827.351388648
Atomization free energy at 298.15 K (kcal/mol): -1678.418402588