Molecule SMILES: C#CCNC1CC1C#N
Rotational constants A, B, C (GHz): 2.90354, 0.94907, 0.94123
Dipole moment mu (Debye): 3.9335
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1331.9531
Zero-point vibrational energy (Hartree): 0.134934
Internal energy at 0 K (Hartree): -380.819213
Internal energy at 298.15 K (Hartree): -380.809996
Enthalpy at 298.15 K (Hartree): -380.809052
Free energy at 298.15 K (Hartree): -380.85415
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -1708.018629627
Atomization energy at 298.15 K (kcal/mol): -1717.3446683851
Atomization enthalpy at 298.15 K (kcal/mol): -1726.827584393
Atomization free energy at 298.15 K (kcal/mol): -1593.697784989