Molecule SMILES: CC(C#C)N1CC1C#N
Rotational constants A, B, C (GHz): 2.14156, 1.442, 1.01551
Dipole moment mu (Debye): 3.1627
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1200.7234
Zero-point vibrational energy (Hartree): 0.133694
Internal energy at 0 K (Hartree): -380.814231
Internal energy at 298.15 K (Hartree): -380.80493
Enthalpy at 298.15 K (Hartree): -380.803985
Free energy at 298.15 K (Hartree): -380.848544
Heat capacity at 298.15 K (cal/mol K): 33.889
Atomization energy at 0 K (kcal/mol): -1704.892379789
Atomization energy at 298.15 K (kcal/mol): -1714.1657077911
Atomization enthalpy at 298.15 K (kcal/mol): -1723.64799629
Atomization free energy at 298.15 K (kcal/mol): -1590.179969535