Molecule SMILES: OC1CNC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.92866, 1.74732, 1.1955
Dipole moment mu (Debye): 3.1024
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1063.7018
Zero-point vibrational energy (Hartree): 0.111072
Internal energy at 0 K (Hartree): -416.745438
Internal energy at 298.15 K (Hartree): -416.73657
Enthalpy at 298.15 K (Hartree): -416.735625
Free energy at 298.15 K (Hartree): -416.77911
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1525.390920303
Atomization energy at 298.15 K (kcal/mol): -1533.158226705
Atomization enthalpy at 298.15 K (kcal/mol): -1541.454523194
Atomization free energy at 298.15 K (kcal/mol): -1423.39121488