Molecule SMILES: C#CC1C2C=CC3C2N13
Rotational constants A, B, C (GHz): 3.13341, 1.70195, 1.5152
Dipole moment mu (Debye): 1.6429
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 913.105
Zero-point vibrational energy (Hartree): 0.125139
Internal energy at 0 K (Hartree): -363.523374
Internal energy at 298.15 K (Hartree): -363.516524
Enthalpy at 298.15 K (Hartree): -363.51558
Free energy at 298.15 K (Hartree): -363.554385
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1671.3237858341
Atomization energy at 298.15 K (kcal/mol): -1681.2472131601
Atomization enthalpy at 298.15 K (kcal/mol): -1690.137133163
Atomization free energy at 298.15 K (kcal/mol): -1561.5329286671