Molecule SMILES: CC#CC1(CC1)C
Rotational constants A, B, C (GHz): 5.44239, 1.43466, 1.26723
Dipole moment mu (Debye): 0.0587
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1008.4572
Zero-point vibrational energy (Hartree): 0.146569
Internal energy at 0 K (Hartree): -272.55467
Internal energy at 298.15 K (Hartree): -272.546237
Enthalpy at 298.15 K (Hartree): -272.545293
Free energy at 298.15 K (Hartree): -272.588649
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1646.919960824
Atomization energy at 298.15 K (kcal/mol): -1656.7379666381
Atomization enthalpy at 298.15 K (kcal/mol): -1666.222137664
Atomization free energy at 298.15 K (kcal/mol): -1537.49745144