Molecule SMILES: CCC#CC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.82768, 0.69506, 0.679
Dipole moment mu (Debye): 0.2689
Isotropic polarizability alpha (Bohr^3): 95.72
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1784.1256
Zero-point vibrational energy (Hartree): 0.183075
Internal energy at 0 K (Hartree): -349.888513
Internal energy at 298.15 K (Hartree): -349.879542
Enthalpy at 298.15 K (Hartree): -349.878598
Free energy at 298.15 K (Hartree): -349.923647
Heat capacity at 298.15 K (cal/mol K): 33.693
Atomization energy at 0 K (kcal/mol): -2048.370726101
Atomization energy at 298.15 K (kcal/mol): -2061.4065980671
Atomization enthalpy at 298.15 K (kcal/mol): -2073.261498095
Atomization free energy at 298.15 K (kcal/mol): -1908.0477910301