Molecule SMILES: CC#CC(C)(C)CC#N
Rotational constants A, B, C (GHz): 3.49677, 0.77754, 0.74424
Dipole moment mu (Debye): 4.3123
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1621.7759
Zero-point vibrational energy (Hartree): 0.167622
Internal energy at 0 K (Hartree): -366.018031
Internal energy at 298.15 K (Hartree): -366.006948
Enthalpy at 298.15 K (Hartree): -366.006004
Free energy at 298.15 K (Hartree): -366.055765
Heat capacity at 298.15 K (cal/mol K): 38.656
Atomization energy at 0 K (kcal/mol): -1981.0402654191
Atomization energy at 298.15 K (kcal/mol): -1991.8616581241
Atomization enthalpy at 298.15 K (kcal/mol): -2003.123562147
Atomization free energy at 298.15 K (kcal/mol): -1848.7262277151