Molecule SMILES: CC#CC1NC1CC#N
Rotational constants A, B, C (GHz): 3.25299, 0.76667, 0.65756
Dipole moment mu (Debye): 4.8503
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1681.81
Zero-point vibrational energy (Hartree): 0.134752
Internal energy at 0 K (Hartree): -380.83575
Internal energy at 298.15 K (Hartree): -380.825993
Enthalpy at 298.15 K (Hartree): -380.825049
Free energy at 298.15 K (Hartree): -380.872394
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1718.3957459601
Atomization energy at 298.15 K (kcal/mol): -1727.382929858
Atomization enthalpy at 298.15 K (kcal/mol): -1736.865845866
Atomization free energy at 298.15 K (kcal/mol): -1605.146059185