Molecule SMILES: C#CCC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.47369, 1.1875, 1.11702
Dipole moment mu (Debye): 1.5438
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1101.6503
Zero-point vibrational energy (Hartree): 0.122988
Internal energy at 0 K (Hartree): -363.449846
Internal energy at 298.15 K (Hartree): -363.442431
Enthalpy at 298.15 K (Hartree): -363.441487
Free energy at 298.15 K (Hartree): -363.482097
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1625.184304082
Atomization energy at 298.15 K (kcal/mol): -1634.7531888231
Atomization enthalpy at 298.15 K (kcal/mol): -1643.643108826
Atomization free energy at 298.15 K (kcal/mol): -1516.1715580751