Molecule SMILES: CCCC#CC(C)C
Rotational constants A, B, C (GHz): 5.72677, 0.66207, 0.61538
Dipole moment mu (Debye): 0.1753
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1922.9043
Zero-point vibrational energy (Hartree): 0.198067
Internal energy at 0 K (Hartree): -313.06282
Internal energy at 298.15 K (Hartree): -313.052193
Enthalpy at 298.15 K (Hartree): -313.051249
Free energy at 298.15 K (Hartree): -313.099956
Heat capacity at 298.15 K (cal/mol K): 37.153
Atomization energy at 0 K (kcal/mol): -2061.255368398
Atomization energy at 298.15 K (kcal/mol): -2074.140010695
Atomization enthalpy at 298.15 K (kcal/mol): -2086.588534237
Atomization free energy at 298.15 K (kcal/mol): -1917.9448629781