Molecule SMILES: CC1(C#C)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.26854, 1.55744, 1.32736
Dipole moment mu (Debye): 1.3364
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 989.026
Zero-point vibrational energy (Hartree): 0.134298
Internal energy at 0 K (Hartree): -384.584366
Internal energy at 298.15 K (Hartree): -384.576615
Enthalpy at 298.15 K (Hartree): -384.575671
Free energy at 298.15 K (Hartree): -384.616165
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1721.5251333431
Atomization energy at 298.15 K (kcal/mol): -1731.7717278041
Atomization enthalpy at 298.15 K (kcal/mol): -1741.254643812
Atomization free energy at 298.15 K (kcal/mol): -1605.5953556291