Molecule SMILES: CCC1NC1C#CC#N
Rotational constants A, B, C (GHz): 3.41098, 0.71386, 0.62213
Dipole moment mu (Debye): 6.021
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1755.2793
Zero-point vibrational energy (Hartree): 0.13563
Internal energy at 0 K (Hartree): -380.83661
Internal energy at 298.15 K (Hartree): -380.82734
Enthalpy at 298.15 K (Hartree): -380.826396
Free energy at 298.15 K (Hartree): -380.871678
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1718.9354037
Atomization energy at 298.15 K (kcal/mol): -1728.2281844811
Atomization enthalpy at 298.15 K (kcal/mol): -1737.711100489
Atomization free energy at 298.15 K (kcal/mol): -1604.696762741