Molecule SMILES: N#CCC1C2CN1C2
Rotational constants A, B, C (GHz): 5.72361, 1.24388, 1.2022
Dipole moment mu (Debye): 3.1578
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1013.4221
Zero-point vibrational energy (Hartree): 0.132444
Internal energy at 0 K (Hartree): -342.713061
Internal energy at 298.15 K (Hartree): -342.706247
Enthalpy at 298.15 K (Hartree): -342.705303
Free energy at 298.15 K (Hartree): -342.744747
Heat capacity at 298.15 K (cal/mol K): 25.675
Atomization energy at 0 K (kcal/mol): -1545.255345207
Atomization energy at 298.15 K (kcal/mol): -1555.2001078391
Atomization enthalpy at 298.15 K (kcal/mol): -1564.090655351
Atomization free energy at 298.15 K (kcal/mol): -1438.021587215