Molecule SMILES: CC1NC1CC#CC#N
Rotational constants A, B, C (GHz): 6.63, 0.56767, 0.5439
Dipole moment mu (Debye): 6.0171
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1962.0473
Zero-point vibrational energy (Hartree): 0.135433
Internal energy at 0 K (Hartree): -380.836928
Internal energy at 298.15 K (Hartree): -380.82755
Enthalpy at 298.15 K (Hartree): -380.826606
Free energy at 298.15 K (Hartree): -380.872444
Heat capacity at 298.15 K (cal/mol K): 33.014
Atomization energy at 0 K (kcal/mol): -1719.134951562
Atomization energy at 298.15 K (kcal/mol): -1728.359961371
Atomization enthalpy at 298.15 K (kcal/mol): -1737.842877379
Atomization free energy at 298.15 K (kcal/mol): -1605.177434635