Molecule SMILES: CC#CC1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.74886, 1.08813, 0.96119
Dipole moment mu (Debye): 1.7173
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1272.1506
Zero-point vibrational energy (Hartree): 0.134116
Internal energy at 0 K (Hartree): -384.574516
Internal energy at 298.15 K (Hartree): -384.566127
Enthalpy at 298.15 K (Hartree): -384.565183
Free energy at 298.15 K (Hartree): -384.608901
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1715.3441696931
Atomization energy at 298.15 K (kcal/mol): -1725.1904134121
Atomization enthalpy at 298.15 K (kcal/mol): -1734.67332942
Atomization free energy at 298.15 K (kcal/mol): -1601.0371302531