Molecule SMILES: N#CC1NC1CN1CC1
Rotational constants A, B, C (GHz): 3.47577, 0.91689, 0.82317
Dipole moment mu (Debye): 3.6987
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1412.5568
Zero-point vibrational energy (Hartree): 0.148163
Internal energy at 0 K (Hartree): -398.075971
Internal energy at 298.15 K (Hartree): -398.067297
Enthalpy at 298.15 K (Hartree): -398.066353
Free energy at 298.15 K (Hartree): -398.110409
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1720.189794191
Atomization energy at 298.15 K (kcal/mol): -1730.744495571
Atomization enthalpy at 298.15 K (kcal/mol): -1740.820407584
Atomization free energy at 298.15 K (kcal/mol): -1598.562234757