Molecule SMILES: C#CC12CC1OC21CC1
Rotational constants A, B, C (GHz): 2.433, 1.69449, 1.20411
Dipole moment mu (Debye): 0.9323
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1056.9961
Zero-point vibrational energy (Hartree): 0.133879
Internal energy at 0 K (Hartree): -384.594829
Internal energy at 298.15 K (Hartree): -384.586801
Enthalpy at 298.15 K (Hartree): -384.585857
Free energy at 298.15 K (Hartree): -384.627098
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1728.0907600101
Atomization energy at 298.15 K (kcal/mol): -1738.163534478
Atomization enthalpy at 298.15 K (kcal/mol): -1747.646450486
Atomization free energy at 298.15 K (kcal/mol): -1612.455911526