Molecule SMILES: NC(C#C)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.03418, 1.36927, 1.24971
Dipole moment mu (Debye): 3.5132
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1138.1373
Zero-point vibrational energy (Hartree): 0.134666
Internal energy at 0 K (Hartree): -380.826068
Internal energy at 298.15 K (Hartree): -380.81667
Enthalpy at 298.15 K (Hartree): -380.815726
Free energy at 298.15 K (Hartree): -380.860336
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1712.3202038221
Atomization energy at 298.15 K (kcal/mol): -1721.5326634511
Atomization enthalpy at 298.15 K (kcal/mol): -1731.015579459
Atomization free energy at 298.15 K (kcal/mol): -1597.5795556631