Molecule SMILES: CC(C)C#CC1(CC1)C
Rotational constants A, B, C (GHz): 3.30736, 0.70638, 0.66452
Dipole moment mu (Debye): 0.0693
Isotropic polarizability alpha (Bohr^3): 97.45
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1868.137
Zero-point vibrational energy (Hartree): 0.203476
Internal energy at 0 K (Hartree): -351.131869
Internal energy at 298.15 K (Hartree): -351.120991
Enthalpy at 298.15 K (Hartree): -351.120046
Free energy at 298.15 K (Hartree): -351.168889
Heat capacity at 298.15 K (cal/mol K): 39.816
Atomization energy at 0 K (kcal/mol): -2200.736186391
Atomization energy at 298.15 K (kcal/mol): -2214.3525041821
Atomization enthalpy at 298.15 K (kcal/mol): -2227.392768711
Atomization free energy at 298.15 K (kcal/mol): -2048.225771522