Molecule SMILES: C#CC1=CCNC1C#N
Rotational constants A, B, C (GHz): 2.06242, 1.6791, 1.01443
Dipole moment mu (Debye): 4.9543
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1139.5621
Zero-point vibrational energy (Hartree): 0.112729
Internal energy at 0 K (Hartree): -379.646935
Internal energy at 298.15 K (Hartree): -379.638495
Enthalpy at 298.15 K (Hartree): -379.63755
Free energy at 298.15 K (Hartree): -379.681473
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1600.255254039
Atomization energy at 298.15 K (kcal/mol): -1608.291761802
Atomization enthalpy at 298.15 K (kcal/mol): -1616.588058291
Atomization free energy at 298.15 K (kcal/mol): -1499.054995082