Molecule SMILES: OC1CNC1(C#C)C#C
Rotational constants A, B, C (GHz): 1.93487, 1.72003, 1.1918
Dipole moment mu (Debye): 1.3536
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1088.1248
Zero-point vibrational energy (Hartree): 0.121283
Internal energy at 0 K (Hartree): -400.640151
Internal energy at 298.15 K (Hartree): -400.630856
Enthalpy at 298.15 K (Hartree): -400.629912
Free energy at 298.15 K (Hartree): -400.674267
Heat capacity at 298.15 K (cal/mol K): 34.569
Atomization energy at 0 K (kcal/mol): -1607.926551564
Atomization energy at 298.15 K (kcal/mol): -1616.315091876
Atomization enthalpy at 298.15 K (kcal/mol): -1625.205011879
Atomization free energy at 298.15 K (kcal/mol): -1499.82808617