Molecule SMILES: CC#CC1CC2C(C)C12
Rotational constants A, B, C (GHz): 3.01767, 1.01405, 0.8769
Dipole moment mu (Debye): 0.0589
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1433.7302
Zero-point vibrational energy (Hartree): 0.181691
Internal energy at 0 K (Hartree): -349.904904
Internal energy at 298.15 K (Hartree): -349.895214
Enthalpy at 298.15 K (Hartree): -349.894269
Free energy at 298.15 K (Hartree): -349.940954
Heat capacity at 298.15 K (cal/mol K): 35.34
Atomization energy at 0 K (kcal/mol): -2058.65622612
Atomization energy at 298.15 K (kcal/mol): -2071.2409191151
Atomization enthalpy at 298.15 K (kcal/mol): -2083.095191634
Atomization free energy at 298.15 K (kcal/mol): -1918.908089293