Molecule SMILES: CC#CCC(N)C#N
Rotational constants A, B, C (GHz): 6.45184, 0.81846, 0.7552
Dipole moment mu (Debye): 3.1758
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1467.9508
Zero-point vibrational energy (Hartree): 0.129169
Internal energy at 0 K (Hartree): -342.768518
Internal energy at 298.15 K (Hartree): -342.758899
Enthalpy at 298.15 K (Hartree): -342.757955
Free energy at 298.15 K (Hartree): -342.804392
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1580.05511182
Atomization energy at 298.15 K (kcal/mol): -1588.239711707
Atomization enthalpy at 298.15 K (kcal/mol): -1597.130259219
Atomization free energy at 298.15 K (kcal/mol): -1475.4493615201