Molecule SMILES: CC#CC(C)C
Rotational constants A, B, C (GHz): 7.4644, 1.70877, 1.47982
Dipole moment mu (Debye): 0.1156
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 861.2875
Zero-point vibrational energy (Hartree): 0.140828
Internal energy at 0 K (Hartree): -234.486176
Internal energy at 298.15 K (Hartree): -234.478004
Enthalpy at 298.15 K (Hartree): -234.477059
Free energy at 298.15 K (Hartree): -234.519337
Heat capacity at 298.15 K (cal/mol K): 27.581
Atomization energy at 0 K (kcal/mol): -1507.787410326
Atomization energy at 298.15 K (kcal/mol): -1516.880015736
Atomization enthalpy at 298.15 K (kcal/mol): -1525.771190757
Atomization free energy at 298.15 K (kcal/mol): -1406.978716985