Molecule SMILES: CC#CCC(C)(C)C#N
Rotational constants A, B, C (GHz): 3.82252, 0.75343, 0.73553
Dipole moment mu (Debye): 4.4938
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1637.15
Zero-point vibrational energy (Hartree): 0.167654
Internal energy at 0 K (Hartree): -366.018219
Internal energy at 298.15 K (Hartree): -366.007098
Enthalpy at 298.15 K (Hartree): -366.006154
Free energy at 298.15 K (Hartree): -366.056879
Heat capacity at 298.15 K (cal/mol K): 38.645
Atomization energy at 0 K (kcal/mol): -1981.158237111
Atomization energy at 298.15 K (kcal/mol): -1991.9557844741
Atomization enthalpy at 298.15 K (kcal/mol): -2003.217688497
Atomization free energy at 298.15 K (kcal/mol): -1849.4252727411