Molecule SMILES: CC#CC1(CC1)C2CC2
Rotational constants A, B, C (GHz): 1.98939, 1.26584, 0.88677
Dipole moment mu (Debye): 0.2801
Isotropic polarizability alpha (Bohr^3): 92.36
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1420.2098
Zero-point vibrational energy (Hartree): 0.18097
Internal energy at 0 K (Hartree): -349.90757
Internal energy at 298.15 K (Hartree): -349.897593
Enthalpy at 298.15 K (Hartree): -349.896649
Free energy at 298.15 K (Hartree): -349.944627
Heat capacity at 298.15 K (cal/mol K): 36.263
Atomization energy at 0 K (kcal/mol): -2060.3291651141
Atomization energy at 298.15 K (kcal/mol): -2072.733763026
Atomization enthalpy at 298.15 K (kcal/mol): -2084.588663054
Atomization free energy at 298.15 K (kcal/mol): -1921.2129298501