Molecule SMILES: CC#CC1CC(C)O1
Rotational constants A, B, C (GHz): 4.86907, 0.96196, 0.9213
Dipole moment mu (Debye): 1.697
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1347.9478
Zero-point vibrational energy (Hartree): 0.151875
Internal energy at 0 K (Hartree): -347.768519
Internal energy at 298.15 K (Hartree): -347.759397
Enthalpy at 298.15 K (Hartree): -347.758453
Free energy at 298.15 K (Hartree): -347.804041
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1740.5882292541
Atomization energy at 298.15 K (kcal/mol): -1750.862434111
Atomization enthalpy at 298.15 K (kcal/mol): -1760.938973633
Atomization free energy at 298.15 K (kcal/mol): -1622.75082418