Molecule SMILES: CC#CC1CNC1C#N
Rotational constants A, B, C (GHz): 2.18012, 1.22079, 0.86166
Dipole moment mu (Debye): 4.1855
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1364.2584
Zero-point vibrational energy (Hartree): 0.135485
Internal energy at 0 K (Hartree): -380.831527
Internal energy at 298.15 K (Hartree): -380.822045
Enthalpy at 298.15 K (Hartree): -380.8211
Free energy at 298.15 K (Hartree): -380.867934
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1715.745775453
Atomization energy at 298.15 K (kcal/mol): -1724.9055243261
Atomization enthalpy at 298.15 K (kcal/mol): -1734.387812825
Atomization free energy at 298.15 K (kcal/mol): -1602.3473690451