Molecule SMILES: N#CCC1=CC2CN2C1
Rotational constants A, B, C (GHz): 4.77837, 0.96368, 0.88768
Dipole moment mu (Debye): 4.4597
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1295.4575
Zero-point vibrational energy (Hartree): 0.137353
Internal energy at 0 K (Hartree): -380.863942
Internal energy at 298.15 K (Hartree): -380.856175
Enthalpy at 298.15 K (Hartree): -380.85523
Free energy at 298.15 K (Hartree): -380.896913
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1736.086479688
Atomization energy at 298.15 K (kcal/mol): -1746.3224064961
Atomization enthalpy at 298.15 K (kcal/mol): -1755.804694995
Atomization free energy at 298.15 K (kcal/mol): -1620.531952356