Molecule SMILES: CCC1NC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.62064, 1.07976, 0.86956
Dipole moment mu (Debye): 5.095
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1357.8166
Zero-point vibrational energy (Hartree): 0.134097
Internal energy at 0 K (Hartree): -418.004135
Internal energy at 298.15 K (Hartree): -417.994646
Enthalpy at 298.15 K (Hartree): -417.993702
Free energy at 298.15 K (Hartree): -418.039168
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -1687.3829961621
Atomization energy at 298.15 K (kcal/mol): -1696.537724963
Atomization enthalpy at 298.15 K (kcal/mol): -1706.020640971
Atomization free energy at 298.15 K (kcal/mol): -1572.8663687161