Molecule SMILES: CC1CC2C(CC#C)C12
Rotational constants A, B, C (GHz): 2.64531, 1.24016, 1.00901
Dipole moment mu (Debye): 0.8843
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1264.1801
Zero-point vibrational energy (Hartree): 0.181708
Internal energy at 0 K (Hartree): -349.890688
Internal energy at 298.15 K (Hartree): -349.881542
Enthalpy at 298.15 K (Hartree): -349.880598
Free energy at 298.15 K (Hartree): -349.924624
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -2049.7355581761
Atomization energy at 298.15 K (kcal/mol): -2062.6616160671
Atomization enthalpy at 298.15 K (kcal/mol): -2074.516516095
Atomization free energy at 298.15 K (kcal/mol): -1908.6608673231