Molecule SMILES: CC1(NC1CC#C)C#N
Rotational constants A, B, C (GHz): 3.74256, 0.86087, 0.77964
Dipole moment mu (Debye): 2.6981
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1457.6052
Zero-point vibrational energy (Hartree): 0.133961
Internal energy at 0 K (Hartree): -380.827336
Internal energy at 298.15 K (Hartree): -380.817792
Enthalpy at 298.15 K (Hartree): -380.816848
Free energy at 298.15 K (Hartree): -380.862129
Heat capacity at 298.15 K (cal/mol K): 34.437
Atomization energy at 0 K (kcal/mol): -1713.115885234
Atomization energy at 298.15 K (kcal/mol): -1722.2367285491
Atomization enthalpy at 298.15 K (kcal/mol): -1731.719644557
Atomization free energy at 298.15 K (kcal/mol): -1598.7046793