Molecule SMILES: NC(C#C)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.03463, 1.48173, 1.26361
Dipole moment mu (Debye): 4.6365
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1091.1859
Zero-point vibrational energy (Hartree): 0.122989
Internal energy at 0 K (Hartree): -396.85354
Internal energy at 298.15 K (Hartree): -396.844253
Enthalpy at 298.15 K (Hartree): -396.843309
Free energy at 298.15 K (Hartree): -396.887454
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -1580.954959726
Atomization energy at 298.15 K (kcal/mol): -1589.347892601
Atomization enthalpy at 298.15 K (kcal/mol): -1598.237812604
Atomization free energy at 298.15 K (kcal/mol): -1472.369547348