Molecule SMILES: C#CC1C2C3C=CC2N13
Rotational constants A, B, C (GHz): 5.35108, 1.2665, 1.16119
Dipole moment mu (Debye): 1.7915
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1044.0063
Zero-point vibrational energy (Hartree): 0.124838
Internal energy at 0 K (Hartree): -363.488431
Internal energy at 298.15 K (Hartree): -363.481642
Enthalpy at 298.15 K (Hartree): -363.480698
Free energy at 298.15 K (Hartree): -363.519356
Heat capacity at 298.15 K (cal/mol K): 27.929
Atomization energy at 0 K (kcal/mol): -1649.3967388471
Atomization energy at 298.15 K (kcal/mol): -1659.3584442221
Atomization enthalpy at 298.15 K (kcal/mol): -1668.248364225
Atomization free energy at 298.15 K (kcal/mol): -1539.5519159061