Molecule SMILES: CC#CC(C)(C)C#N
Rotational constants A, B, C (GHz): 3.00117, 1.21694, 1.07399
Dipole moment mu (Debye): 4.1778
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1202.3079
Zero-point vibrational energy (Hartree): 0.139216
Internal energy at 0 K (Hartree): -326.724569
Internal energy at 298.15 K (Hartree): -326.714714
Enthalpy at 298.15 K (Hartree): -326.71377
Free energy at 298.15 K (Hartree): -326.760404
Heat capacity at 298.15 K (cal/mol K): 33.856
Atomization energy at 0 K (kcal/mol): -1701.080890123
Atomization energy at 298.15 K (kcal/mol): -1710.0065781391
Atomization enthalpy at 298.15 K (kcal/mol): -1719.490121656
Atomization free energy at 298.15 K (kcal/mol): -1590.0732930051