Molecule SMILES: CC1OC(C#C)C(C)=C1
Rotational constants A, B, C (GHz): 2.18219, 1.48151, 1.05314
Dipole moment mu (Debye): 1.7982
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1217.9449
Zero-point vibrational energy (Hartree): 0.156697
Internal energy at 0 K (Hartree): -385.868411
Internal energy at 298.15 K (Hartree): -385.858925
Enthalpy at 298.15 K (Hartree): -385.857981
Free energy at 298.15 K (Hartree): -385.902941
Heat capacity at 298.15 K (cal/mol K): 35.097
Atomization energy at 0 K (kcal/mol): -1899.423307334
Atomization energy at 298.15 K (kcal/mol): -1910.358279168
Atomization enthalpy at 298.15 K (kcal/mol): -1921.027187186
Atomization free energy at 298.15 K (kcal/mol): -1771.836294927