Molecule SMILES: C#CC1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.73382, 1.49235, 1.20251
Dipole moment mu (Debye): 0.8649
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1096.3126
Zero-point vibrational energy (Hartree): 0.158652
Internal energy at 0 K (Hartree): -348.674177
Internal energy at 298.15 K (Hartree): -348.666056
Enthalpy at 298.15 K (Hartree): -348.665112
Free energy at 298.15 K (Hartree): -348.706562
Heat capacity at 298.15 K (cal/mol K): 32.575
Atomization energy at 0 K (kcal/mol): -1914.215576991
Atomization energy at 298.15 K (kcal/mol): -1926.0077261191
Atomization enthalpy at 298.15 K (kcal/mol): -1936.676634137
Atomization free energy at 298.15 K (kcal/mol): -1785.5385814511