Molecule SMILES: CC(C)C#CC1CCC1
Rotational constants A, B, C (GHz): 4.27779, 0.61513, 0.58948
Dipole moment mu (Debye): 0.1249
Isotropic polarizability alpha (Bohr^3): 97.44
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 2036.7182
Zero-point vibrational energy (Hartree): 0.204926
Internal energy at 0 K (Hartree): -351.130564
Internal energy at 298.15 K (Hartree): -351.120158
Enthalpy at 298.15 K (Hartree): -351.119214
Free energy at 298.15 K (Hartree): -351.168054
Heat capacity at 298.15 K (cal/mol K): 37.755
Atomization energy at 0 K (kcal/mol): -2199.917287146
Atomization energy at 298.15 K (kcal/mol): -2213.8297891851
Atomization enthalpy at 298.15 K (kcal/mol): -2226.870681223
Atomization free energy at 298.15 K (kcal/mol): -2047.701801507