Molecule SMILES: N#CC1NC2=NCCC12
Rotational constants A, B, C (GHz): 3.0511, 1.43878, 1.22955
Dipole moment mu (Debye): 3.0157
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1032.0609
Zero-point vibrational energy (Hartree): 0.127119
Internal energy at 0 K (Hartree): -396.91737
Internal energy at 298.15 K (Hartree): -396.910109
Enthalpy at 298.15 K (Hartree): -396.909165
Free energy at 298.15 K (Hartree): -396.949297
Heat capacity at 298.15 K (cal/mol K): 27.829
Atomization energy at 0 K (kcal/mol): -1621.008859196
Atomization energy at 298.15 K (kcal/mol): -1630.673125305
Atomization enthalpy at 298.15 K (kcal/mol): -1639.563045308
Atomization free energy at 298.15 K (kcal/mol): -1511.176586435