Molecule SMILES: OC1CNC1C#CC#C
Rotational constants A, B, C (GHz): 4.401, 0.76638, 0.69387
Dipole moment mu (Debye): 1.8962
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1585.9909
Zero-point vibrational energy (Hartree): 0.122875
Internal energy at 0 K (Hartree): -400.659195
Internal energy at 298.15 K (Hartree): -400.650159
Enthalpy at 298.15 K (Hartree): -400.649215
Free energy at 298.15 K (Hartree): -400.693551
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1619.87683296
Atomization energy at 298.15 K (kcal/mol): -1628.427898103
Atomization enthalpy at 298.15 K (kcal/mol): -1637.317818106
Atomization free energy at 298.15 K (kcal/mol): -1511.928969726