Molecule SMILES: CC(C#N)C1NC1C#C
Rotational constants A, B, C (GHz): 2.20469, 1.25668, 0.95714
Dipole moment mu (Debye): 3.5485
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1265.9918
Zero-point vibrational energy (Hartree): 0.134551
Internal energy at 0 K (Hartree): -380.825197
Internal energy at 298.15 K (Hartree): -380.815883
Enthalpy at 298.15 K (Hartree): -380.814939
Free energy at 298.15 K (Hartree): -380.859795
Heat capacity at 298.15 K (cal/mol K): 33.846
Atomization energy at 0 K (kcal/mol): -1711.773643483
Atomization energy at 298.15 K (kcal/mol): -1721.038813868
Atomization enthalpy at 298.15 K (kcal/mol): -1730.521729876
Atomization free energy at 298.15 K (kcal/mol): -1597.240073294