Molecule SMILES: N#CC1N=CNC11CC1
Rotational constants A, B, C (GHz): 2.28855, 1.8466, 1.16702
Dipole moment mu (Debye): 5.449
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1033.4433
Zero-point vibrational energy (Hartree): 0.12583
Internal energy at 0 K (Hartree): -396.93141
Internal energy at 298.15 K (Hartree): -396.923701
Enthalpy at 298.15 K (Hartree): -396.922757
Free energy at 298.15 K (Hartree): -396.964033
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1629.819085556
Atomization energy at 298.15 K (kcal/mol): -1639.202227633
Atomization enthalpy at 298.15 K (kcal/mol): -1648.092147636
Atomization free energy at 298.15 K (kcal/mol): -1520.423559059