Molecule SMILES: N#CCC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.33387, 1.19269, 1.11854
Dipole moment mu (Debye): 3.9386
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1091.4125
Zero-point vibrational energy (Hartree): 0.124309
Internal energy at 0 K (Hartree): -363.513035
Internal energy at 298.15 K (Hartree): -363.50586
Enthalpy at 298.15 K (Hartree): -363.504916
Free energy at 298.15 K (Hartree): -363.545176
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1664.835970283
Atomization energy at 298.15 K (kcal/mol): -1674.555457184
Atomization enthalpy at 298.15 K (kcal/mol): -1683.445377187
Atomization free energy at 298.15 K (kcal/mol): -1555.754198286