Molecule SMILES: CCC(CC)C#CC
Rotational constants A, B, C (GHz): 1.83076, 1.48941, 0.87276
Dipole moment mu (Debye): 0.2329
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1417.2138
Zero-point vibrational energy (Hartree): 0.197619
Internal energy at 0 K (Hartree): -313.063509
Internal energy at 298.15 K (Hartree): -313.052635
Enthalpy at 298.15 K (Hartree): -313.051691
Free energy at 298.15 K (Hartree): -313.10092
Heat capacity at 298.15 K (cal/mol K): 37.397
Atomization energy at 0 K (kcal/mol): -2061.687722099
Atomization energy at 298.15 K (kcal/mol): -2074.4173696731
Atomization enthalpy at 298.15 K (kcal/mol): -2086.865893215
Atomization free energy at 298.15 K (kcal/mol): -1918.549781654