Molecule SMILES: CC#CC1CCC1(C)C
Rotational constants A, B, C (GHz): 2.7711, 0.93367, 0.83874
Dipole moment mu (Debye): 0.1873
Isotropic polarizability alpha (Bohr^3): 95.62
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1549.5375
Zero-point vibrational energy (Hartree): 0.203461
Internal energy at 0 K (Hartree): -351.136783
Internal energy at 298.15 K (Hartree): -351.126027
Enthalpy at 298.15 K (Hartree): -351.125083
Free energy at 298.15 K (Hartree): -351.173414
Heat capacity at 298.15 K (cal/mol K): 39.196
Atomization energy at 0 K (kcal/mol): -2203.819765617
Atomization energy at 298.15 K (kcal/mol): -2217.5126395061
Atomization enthalpy at 298.15 K (kcal/mol): -2230.553531544
Atomization free energy at 298.15 K (kcal/mol): -2051.065249747