Molecule SMILES: N#CCC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 3.89774, 1.04414, 0.93164
Dipole moment mu (Debye): 2.0345
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1260.7875
Zero-point vibrational energy (Hartree): 0.148769
Internal energy at 0 K (Hartree): -398.086972
Internal energy at 298.15 K (Hartree): -398.078348
Enthalpy at 298.15 K (Hartree): -398.077404
Free energy at 298.15 K (Hartree): -398.120771
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1727.0930207
Atomization energy at 298.15 K (kcal/mol): -1737.67909753
Atomization enthalpy at 298.15 K (kcal/mol): -1747.755009543
Atomization free energy at 298.15 K (kcal/mol): -1605.064483015