Molecule SMILES: C#CC12CCC1C1OC21
Rotational constants A, B, C (GHz): 2.92231, 1.59061, 1.30212
Dipole moment mu (Debye): 1.2228
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1005.2298
Zero-point vibrational energy (Hartree): 0.135124
Internal energy at 0 K (Hartree): -384.593624
Internal energy at 298.15 K (Hartree): -384.586115
Enthalpy at 298.15 K (Hartree): -384.585171
Free energy at 298.15 K (Hartree): -384.625316
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1727.334611665
Atomization energy at 298.15 K (kcal/mol): -1737.7330633041
Atomization enthalpy at 298.15 K (kcal/mol): -1747.215979312
Atomization free energy at 298.15 K (kcal/mol): -1611.3376904881