Molecule SMILES: OC12CC(C1)C=C2C#C
Rotational constants A, B, C (GHz): 3.02351, 1.52624, 1.2015
Dipole moment mu (Debye): 1.1651
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1045.6907
Zero-point vibrational energy (Hartree): 0.135237
Internal energy at 0 K (Hartree): -384.631364
Internal energy at 298.15 K (Hartree): -384.623407
Enthalpy at 298.15 K (Hartree): -384.622462
Free energy at 298.15 K (Hartree): -384.663579
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1751.0168013251
Atomization energy at 298.15 K (kcal/mol): -1761.1341289321
Atomization enthalpy at 298.15 K (kcal/mol): -1770.616417431
Atomization free energy at 298.15 K (kcal/mol): -1635.3480673551