Molecule SMILES: NC(C#N)C1CC1C#C
Rotational constants A, B, C (GHz): 2.17296, 1.27983, 0.97198
Dipole moment mu (Debye): 3.0443
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1249.7546
Zero-point vibrational energy (Hartree): 0.135118
Internal energy at 0 K (Hartree): -380.827188
Internal energy at 298.15 K (Hartree): -380.817813
Enthalpy at 298.15 K (Hartree): -380.816869
Free energy at 298.15 K (Hartree): -380.86188
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1713.023013902
Atomization energy at 298.15 K (kcal/mol): -1722.249906238
Atomization enthalpy at 298.15 K (kcal/mol): -1731.732822246
Atomization free energy at 298.15 K (kcal/mol): -1598.548429559