Molecule SMILES: N#CC1=NCCC2CN12
Rotational constants A, B, C (GHz): 3.31004, 1.39196, 1.08686
Dipole moment mu (Debye): 6.1245
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1088.8352
Zero-point vibrational energy (Hartree): 0.126485
Internal energy at 0 K (Hartree): -396.919575
Internal energy at 298.15 K (Hartree): -396.912154
Enthalpy at 298.15 K (Hartree): -396.91121
Free energy at 298.15 K (Hartree): -396.951588
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1622.392516541
Atomization energy at 298.15 K (kcal/mol): -1631.95638121
Atomization enthalpy at 298.15 K (kcal/mol): -1640.846301213
Atomization free energy at 298.15 K (kcal/mol): -1512.614209554