Molecule SMILES: CC1(CC2CC2C1)C#C
Rotational constants A, B, C (GHz): 3.24865, 1.21095, 1.16719
Dipole moment mu (Debye): 0.6495
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1176.4894
Zero-point vibrational energy (Hartree): 0.18259
Internal energy at 0 K (Hartree): -349.92377
Internal energy at 298.15 K (Hartree): -349.915033
Enthalpy at 298.15 K (Hartree): -349.914089
Free energy at 298.15 K (Hartree): -349.956548
Heat capacity at 298.15 K (cal/mol K): 34.978
Atomization energy at 0 K (kcal/mol): -2070.494810914
Atomization energy at 298.15 K (kcal/mol): -2083.6775199861
Atomization enthalpy at 298.15 K (kcal/mol): -2095.532420014
Atomization free energy at 298.15 K (kcal/mol): -1928.6934646391