Molecule SMILES: CCC(C)(C)C#CC#N
Rotational constants A, B, C (GHz): 3.47013, 0.70899, 0.68038
Dipole moment mu (Debye): 5.5208
Isotropic polarizability alpha (Bohr^3): 94.57
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1732.6243
Zero-point vibrational energy (Hartree): 0.168643
Internal energy at 0 K (Hartree): -366.016564
Internal energy at 298.15 K (Hartree): -366.005958
Enthalpy at 298.15 K (Hartree): -366.005014
Free energy at 298.15 K (Hartree): -366.052339
Heat capacity at 298.15 K (cal/mol K): 38.16
Atomization energy at 0 K (kcal/mol): -1980.1197097161
Atomization energy at 298.15 K (kcal/mol): -1991.2404242141
Atomization enthalpy at 298.15 K (kcal/mol): -2002.502328237
Atomization free energy at 298.15 K (kcal/mol): -1846.5763818811