Molecule SMILES: N#CCC12CN3CC1C23
Rotational constants A, B, C (GHz): 3.99762, 1.11633, 1.10095
Dipole moment mu (Debye): 3.1208
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1141.2311
Zero-point vibrational energy (Hartree): 0.137379
Internal energy at 0 K (Hartree): -380.80445
Internal energy at 298.15 K (Hartree): -380.797048
Enthalpy at 298.15 K (Hartree): -380.796104
Free energy at 298.15 K (Hartree): -380.836926
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1698.75471426
Atomization energy at 298.15 K (kcal/mol): -1709.2196818531
Atomization enthalpy at 298.15 K (kcal/mol): -1718.702597861
Atomization free energy at 298.15 K (kcal/mol): -1582.889569973