Molecule SMILES: C#CC12CC(C1)CCO2
Rotational constants A, B, C (GHz): 3.43328, 1.39939, 1.19835
Dipole moment mu (Debye): 1.7957
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1081.6171
Zero-point vibrational energy (Hartree): 0.160235
Internal energy at 0 K (Hartree): -385.841633
Internal energy at 298.15 K (Hartree): -385.833947
Enthalpy at 298.15 K (Hartree): -385.833003
Free energy at 298.15 K (Hartree): -385.873355
Heat capacity at 298.15 K (cal/mol K): 31.415
Atomization energy at 0 K (kcal/mol): -1882.6198713321
Atomization energy at 298.15 K (kcal/mol): -1894.6843593661
Atomization enthalpy at 298.15 K (kcal/mol): -1905.353267384
Atomization free energy at 298.15 K (kcal/mol): -1753.2708136531