Molecule SMILES: CC1N(C)C1(C#C)C#N
Rotational constants A, B, C (GHz): 2.01368, 1.44378, 1.2078
Dipole moment mu (Debye): 5.1553
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1145.9771
Zero-point vibrational energy (Hartree): 0.132784
Internal energy at 0 K (Hartree): -380.815858
Internal energy at 298.15 K (Hartree): -380.806092
Enthalpy at 298.15 K (Hartree): -380.805147
Free energy at 298.15 K (Hartree): -380.850116
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1705.913336932
Atomization energy at 298.15 K (kcal/mol): -1714.894873249
Atomization enthalpy at 298.15 K (kcal/mol): -1724.377161748
Atomization free energy at 298.15 K (kcal/mol): -1591.1664136831