Molecule SMILES: CCC1(NC1C#N)C#C
Rotational constants A, B, C (GHz): 2.43349, 1.21689, 0.95373
Dipole moment mu (Debye): 4.4436
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1262.0822
Zero-point vibrational energy (Hartree): 0.134129
Internal energy at 0 K (Hartree): -380.826955
Internal energy at 298.15 K (Hartree): -380.817527
Enthalpy at 298.15 K (Hartree): -380.816583
Free energy at 298.15 K (Hartree): -380.861305
Heat capacity at 298.15 K (cal/mol K): 34.305
Atomization energy at 0 K (kcal/mol): -1712.876804305
Atomization energy at 298.15 K (kcal/mol): -1722.070438664
Atomization enthalpy at 298.15 K (kcal/mol): -1731.553354672
Atomization free energy at 298.15 K (kcal/mol): -1598.1876118841