Molecule SMILES: N#CCC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.97916, 1.19523, 1.12527
Dipole moment mu (Debye): 2.6371
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1059.3042
Zero-point vibrational energy (Hartree): 0.112736
Internal energy at 0 K (Hartree): -379.557836
Internal energy at 298.15 K (Hartree): -379.550777
Enthalpy at 298.15 K (Hartree): -379.549832
Free energy at 298.15 K (Hartree): -379.589963
Heat capacity at 298.15 K (cal/mol K): 26.843
Atomization energy at 0 K (kcal/mol): -1544.344829648
Atomization energy at 298.15 K (kcal/mol): -1553.24792734
Atomization enthalpy at 298.15 K (kcal/mol): -1561.544223829
Atomization free energy at 298.15 K (kcal/mol): -1441.631646492