Molecule SMILES: CC1(CC#C)C2CC1C2
Rotational constants A, B, C (GHz): 3.08755, 1.2341, 1.09959
Dipole moment mu (Debye): 0.636
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1202.4023
Zero-point vibrational energy (Hartree): 0.181965
Internal energy at 0 K (Hartree): -349.865504
Internal energy at 298.15 K (Hartree): -349.856774
Enthalpy at 298.15 K (Hartree): -349.85583
Free energy at 298.15 K (Hartree): -349.898892
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -2033.93237152
Atomization energy at 298.15 K (kcal/mol): -2047.119473155
Atomization enthalpy at 298.15 K (kcal/mol): -2058.974373183
Atomization free energy at 298.15 K (kcal/mol): -1892.513805735