Molecule SMILES: CC#CC(N)(C#C)C#N
Rotational constants A, B, C (GHz): 2.0506, 1.11, 0.92057
Dipole moment mu (Debye): 5.0171
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1361.619
Zero-point vibrational energy (Hartree): 0.109025
Internal energy at 0 K (Hartree): -379.596681
Internal energy at 298.15 K (Hartree): -379.586264
Enthalpy at 298.15 K (Hartree): -379.585319
Free energy at 298.15 K (Hartree): -379.633418
Heat capacity at 298.15 K (cal/mol K): 35.774
Atomization energy at 0 K (kcal/mol): -1568.720416753
Atomization energy at 298.15 K (kcal/mol): -1575.5163392231
Atomization enthalpy at 298.15 K (kcal/mol): -1583.812635712
Atomization free energy at 298.15 K (kcal/mol): -1468.900050087