Molecule SMILES: CC#CC(N)C#N
Rotational constants A, B, C (GHz): 4.78166, 1.41995, 1.14805
Dipole moment mu (Debye): 5.0112
Isotropic polarizability alpha (Bohr^3): 62.73
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 999.9589
Zero-point vibrational energy (Hartree): 0.100789
Internal energy at 0 K (Hartree): -303.472917
Internal energy at 298.15 K (Hartree): -303.464624
Enthalpy at 298.15 K (Hartree): -303.463679
Free energy at 298.15 K (Hartree): -303.507239
Heat capacity at 298.15 K (cal/mol K): 27.312
Atomization energy at 0 K (kcal/mol): -1298.753494773
Atomization energy at 298.15 K (kcal/mol): -1305.1038858531
Atomization enthalpy at 298.15 K (kcal/mol): -1312.21544535
Atomization free energy at 298.15 K (kcal/mol): -1215.6719306821