Molecule SMILES: CC1C2C3C(C#C)C2N13
Rotational constants A, B, C (GHz): 4.9756, 1.07832, 1.01988
Dipole moment mu (Debye): 1.9816
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1213.6071
Zero-point vibrational energy (Hartree): 0.146656
Internal energy at 0 K (Hartree): -364.678161
Internal energy at 298.15 K (Hartree): -364.670276
Enthalpy at 298.15 K (Hartree): -364.669332
Free energy at 298.15 K (Hartree): -364.710342
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1768.111401503
Atomization energy at 298.15 K (kcal/mol): -1779.1624625021
Atomization enthalpy at 298.15 K (kcal/mol): -1789.238374515
Atomization free energy at 298.15 K (kcal/mol): -1645.6837680941