Molecule SMILES: C#CC12CC3CC1C3O2
Rotational constants A, B, C (GHz): 3.59539, 1.46542, 1.3884
Dipole moment mu (Debye): 1.7866
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 980.6899
Zero-point vibrational energy (Hartree): 0.136816
Internal energy at 0 K (Hartree): -384.612713
Internal energy at 298.15 K (Hartree): -384.605896
Enthalpy at 298.15 K (Hartree): -384.604952
Free energy at 298.15 K (Hartree): -384.643655
Heat capacity at 298.15 K (cal/mol K): 28.488
Atomization energy at 0 K (kcal/mol): -1739.313130966
Atomization energy at 298.15 K (kcal/mol): -1750.1458188331
Atomization enthalpy at 298.15 K (kcal/mol): -1759.628734841
Atomization free energy at 298.15 K (kcal/mol): -1622.8455780391