Molecule SMILES: CCCC#CC(C)(C)C
Rotational constants A, B, C (GHz): 3.66206, 0.56665, 0.55618
Dipole moment mu (Debye): 0.2214
Isotropic polarizability alpha (Bohr^3): 99.84
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 2225.1095
Zero-point vibrational energy (Hartree): 0.225654
Internal energy at 0 K (Hartree): -352.352493
Internal energy at 298.15 K (Hartree): -352.340531
Enthalpy at 298.15 K (Hartree): -352.339587
Free energy at 298.15 K (Hartree): -352.390601
Heat capacity at 298.15 K (cal/mol K): 43.098
Atomization energy at 0 K (kcal/mol): -2338.837112093
Atomization energy at 298.15 K (kcal/mol): -2353.5503156161
Atomization enthalpy at 298.15 K (kcal/mol): -2367.777199664
Atomization free energy at 298.15 K (kcal/mol): -2173.6384652441