Molecule SMILES: N#CC12C3C1C1C3CN21
Rotational constants A, B, C (GHz): 3.91446, 1.57389, 1.4205
Dipole moment mu (Debye): 5.1293
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 909.7403
Zero-point vibrational energy (Hartree): 0.11479
Internal energy at 0 K (Hartree): -379.585849
Internal energy at 298.15 K (Hartree): -379.579671
Enthalpy at 298.15 K (Hartree): -379.578727
Free energy at 298.15 K (Hartree): -379.616369
Heat capacity at 298.15 K (cal/mol K): 25.142
Atomization energy at 0 K (kcal/mol): -1561.923239265
Atomization energy at 298.15 K (kcal/mol): -1571.3791723861
Atomization enthalpy at 298.15 K (kcal/mol): -1579.676096384
Atomization free energy at 298.15 K (kcal/mol): -1458.2016491461