Molecule SMILES: CCC1NC1C(N)C#N
Rotational constants A, B, C (GHz): 3.35165, 0.86121, 0.76073
Dipole moment mu (Debye): 5.4444
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1544.096
Zero-point vibrational energy (Hartree): 0.170924
Internal energy at 0 K (Hartree): -399.309331
Internal energy at 298.15 K (Hartree): -399.299224
Enthalpy at 298.15 K (Hartree): -399.29828
Free energy at 298.15 K (Hartree): -399.345148
Heat capacity at 298.15 K (cal/mol K): 36.179
Atomization energy at 0 K (kcal/mol): -1866.282674517
Atomization energy at 298.15 K (kcal/mol): -1877.715260988
Atomization enthalpy at 298.15 K (kcal/mol): -1888.977165011
Atomization free energy at 298.15 K (kcal/mol): -1732.149488222